1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C83H81Cl3F4N24O10 — CID 159182998

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159182998) has the molecular formula C83H81Cl3F4N24O10 and a molecular weight of 1757.07 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159182998
• Molecular Formula: C83H81Cl3F4N24O10
• Molecular Weight: 1757.07 g/mol
• Exact Mass: 1754.56
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CN(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@]3(F)CCCN(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccnc3CC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C28H29ClF2N8O3.C28H24ClFN8O3.C27H28ClFN8O4/c1-3-21(40)38-9-11-39(12-10-38)25-17-5-7-32-26(42-24-18-14-33-36-20(18)13-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)6-4-8-37(2)15-28;1-3-19-21(6-5-8-31-19)40-28-34-24-16(26(35-28)38-12-10-37(11-13-38)22(39)4-2)7-9-32-27(24)41-25-17-15-33-36-20(17)14-18(30)23(25)29;1-4-21(38)36-7-9-37(10-8-36)25-15-5-6-30-26(41-24-16-12-31-34-18(16)11-17(29)22(24)28)23(15)32-27(33-25)40-20-14-35(2)13-19(20)39-3/h3,5,7,13-14H,1,4,6,8-12,15-16H2,2H3,(H,33,36);4-9,14-15H,2-3,10-13H2,1H3,(H,33,36);4-6,11-12,19-20H,1,7-10,13-14H2,2-3H3,(H,31,34)/t28-;;19-,20?/m0.1/s1
• InChIKey: KNDCXDFQVDZNOH-YNFGSBOPSA-N
• XLogP: 12.23
• TPSA: 356.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.07
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159182998) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CN(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@]3(F)CCCN(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccnc3CC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KNDCXDFQVDZNOH-YNFGSBOPSA-N. The full InChI is InChI=1S/C28H29ClF2N8O3.C28H24ClFN8O3.C27H28ClFN8O4/c1-3-21(40)38-9-11-39(12-10-38)25-17-5-7-32-26(42-24-18-14-33-36-20(18)13-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)6-4-8-37(2)15-28;1-3-19-21(6-5-8-31-19)40-28-34-24-16(26(35-28)38-12-10-37(11-13-38)22(39)4-2)7-9-32-27(24)41-25-17-15-33-36-20(17)14-18(30)23(25)29;1-4-21(38)36-7-9-37(10-8-36)25-15-5-6-30-26(41-24-16-12-31-34-18(16)11-17(29)22(24)28)23(15)32-27(33-25)40-20-14-35(2)13-19(20)39-3/h3,5,7,13-14H,1,4,6,8-12,15-16H2,2H3,(H,33,36);4-9,14-15H,2-3,10-13H2,1H3,(H,33,36);4-6,11-12,19-20H,1,7-10,13-14H2,2-3H3,(H,31,34)/t28-;;19-,20?/m0.1/s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1757.07 g/mol, XLogP of 12.23, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159182998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).