1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C117H124Cl4F7N27O7 — CID 157475658

About 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157475658) has the molecular formula C117H124Cl4F7N27O7 and a molecular weight of 2295.26 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157475658
• Molecular Formula: C117H124Cl4F7N27O7
• Molecular Weight: 2295.26 g/mol
• Exact Mass: 2291.88
• IUPAC Name: 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(CCNc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCCN(CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCCN(CC4CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(C4CCC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C32H36ClFN8O.C30H33ClF2N6O2.C28H31ClF2N6O2.C27H24ClF2N7O2/c1-3-26(43)41-13-15-42(16-14-41)31-22-17-24(33)28(27-19(2)7-8-25-23(27)18-35-39-25)29(34)30(22)37-32(38-31)36-20-9-11-40(12-10-20)21-5-4-6-21;1-2-24(41)38-11-13-39(14-12-38)29-20-15-21(31)25(26-22(32)6-3-7-23(26)40)27(33)28(20)35-30(36-29)34-19-5-4-10-37(17-19)16-18-8-9-18;1-3-22(39)36-11-13-37(14-12-36)27-18-15-19(29)23(24-20(30)8-5-9-21(24)38)25(31)26(18)33-28(34-27)32-17-7-6-10-35(4-2)16-17;1-2-21(39)36-11-13-37(14-12-36)26-16-15-17(28)22(23-18(29)5-3-6-19(23)38)24(30)25(16)34-20(35-26)7-10-33-27-31-8-4-9-32-27/h3,7-8,17-18,20-21H,1,4-6,9-16H2,2H3,(H,35,39)(H,36,37,38);2-3,6-7,15,18-19,40H,1,4-5,8-14,16-17H2,(H,34,35,36);3,5,8-9,15,17,38H,1,4,6-7,10-14,16H2,2H3,(H,32,33,34);2-6,8-9,15,38H,1,7,10-14H2,(H,31,32,33)
• InChIKey: BVOFZOKBIITALA-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 370.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2295.26
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157475658) is 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CCNc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCCN(CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCCN(CC4CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(C4CCC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BVOFZOKBIITALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN8O.C30H33ClF2N6O2.C28H31ClF2N6O2.C27H24ClF2N7O2/c1-3-26(43)41-13-15-42(16-14-41)31-22-17-24(33)28(27-19(2)7-8-25-23(27)18-35-39-25)29(34)30(22)37-32(38-31)36-20-9-11-40(12-10-20)21-5-4-6-21;1-2-24(41)38-11-13-39(14-12-38)29-20-15-21(31)25(26-22(32)6-3-7-23(26)40)27(33)28(20)35-30(36-29)34-19-5-4-10-37(17-19)16-18-8-9-18;1-3-22(39)36-11-13-37(14-12-36)27-18-15-19(29)23(24-20(30)8-5-9-21(24)38)25(31)26(18)33-28(34-27)32-17-7-6-10-35(4-2)16-17;1-2-21(39)36-11-13-37(14-12-36)26-16-15-17(28)22(23-18(29)5-3-6-19(23)38)24(30)25(16)34-20(35-26)7-10-33-27-31-8-4-9-32-27/h3,7-8,17-18,20-21H,1,4-6,9-16H2,2H3,(H,35,39)(H,36,37,38);2-3,6-7,15,18-19,40H,1,4-5,8-14,16-17H2,(H,34,35,36);3,5,8-9,15,17,38H,1,4,6-7,10-14,16H2,2H3,(H,32,33,34);2-6,8-9,15,38H,1,7,10-14H2,(H,31,32,33).

What are the key properties of 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2295.26 g/mol, XLogP of 19.47, 26 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[(1-cyclobutylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-3-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(pyrimidin-2-ylamino)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157475658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).