1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

C107H99Cl2N17O10 — CID 159097558

About 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (PubChem CID 159097558) has the molecular formula C107H99Cl2N17O10 and a molecular weight of 1853.98 g/mol. Its IUPAC name is 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
• PubChem CID: 159097558
• Molecular Formula: C107H99Cl2N17O10
• Molecular Weight: 1853.98 g/mol
• Exact Mass: 1851.71
• IUPAC Name: 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)C1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(C)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1
• InChI: InChI=1S/C29H22N2O4.C28H27Cl2N5O2.C26H25N5O2.C24H25N5O2/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-4-23(36)34-11-5-6-19(14-34)26-25(30)24(27-28(31)32-15-33-35(26)27)18-8-10-22(17(3)12-18)37-20-9-7-16(2)21(29)13-20;1-2-24(32)18-7-6-8-20(15-18)31-26-23(16-29-31)25(27-17-28-26)30-19-11-13-22(14-12-19)33-21-9-4-3-5-10-21;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-18H,1,19H2,(H,31,32);4,7-10,12-13,15,19H,1,5-6,11,14H2,2-3H3,(H2,31,32,33);2-5,9-14,16-18,20H,1,6-8,15H2,(H,27,28,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28)/t;;18?,20-;18-/m..11/s1
• InChIKey: KCVZHMUMVGDYFO-XRWPXVIKSA-N
• XLogP: 23.42
• TPSA: 334.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.98
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

The IUPAC name of 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (CID 159097558) is 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.

What is the SMILES notation for 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

The canonical SMILES for 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)C1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(C)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.

What is the InChIKey of 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

The InChIKey is KCVZHMUMVGDYFO-XRWPXVIKSA-N. The full InChI is InChI=1S/C29H22N2O4.C28H27Cl2N5O2.C26H25N5O2.C24H25N5O2/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-4-23(36)34-11-5-6-19(14-34)26-25(30)24(27-28(31)32-15-33-35(26)27)18-8-10-22(17(3)12-18)37-20-9-7-16(2)21(29)13-20;1-2-24(32)18-7-6-8-20(15-18)31-26-23(16-29-31)25(27-17-28-26)30-19-11-13-22(14-12-19)33-21-9-4-3-5-10-21;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-18H,1,19H2,(H,31,32);4,7-10,12-13,15,19H,1,5-6,11,14H2,2-3H3,(H2,31,32,33);2-5,9-14,16-18,20H,1,6-8,15H2,(H,27,28,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28)/t;;18?,20-;18-/m..11/s1.

What are the key properties of 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?

1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 1853.98 g/mol, XLogP of 23.42, 26 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 159097558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).