7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C53H54ClF4N9O7 — CID 178152573

About 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 178152573) has the molecular formula C53H54ClF4N9O7 and a molecular weight of 1040.52 g/mol. Its IUPAC name is 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 178152573
• Molecular Formula: C53H54ClF4N9O7
• Molecular Weight: 1040.52 g/mol
• Exact Mass: 1039.38
• IUPAC Name: 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: C=C(COc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)C(=O)N1CCN(c2nc(OC(C)C3CCCN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C53H54ClF4N9O7/c1-8-30-31-18-29(12-13-37(31)60-44-33(30)22-67-39(44)20-35-34(49(67)69)24-73-50(70)52(35,71)9-2)72-23-26(4)48(68)65-15-16-66(27(5)21-65)47-32-19-36(54)41(46-42(53(56,57)58)25(3)17-40(59)61-46)43(55)45(32)62-51(63-47)74-28(6)38-11-10-14-64(38)7/h12-13,17-20,27-28,38,71H,4,8-11,14-16,21-24H2,1-3,5-7H3,(H2,59,61)
• InChIKey: NFJLYILEMPJKFP-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 191.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.52
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 178152573) is 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is C=C(COc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC)C(=O)N1CCN(c2nc(OC(C)C3CCCN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1.

What is the InChIKey of 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is NFJLYILEMPJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54ClF4N9O7/c1-8-30-31-18-29(12-13-37(31)60-44-33(30)22-67-39(44)20-35-34(49(67)69)24-73-50(70)52(35,71)9-2)72-23-26(4)48(68)65-15-16-66(27(5)21-65)47-32-19-36(54)41(46-42(53(56,57)58)25(3)17-40(59)61-46)43(55)45(32)62-51(63-47)74-28(6)38-11-10-14-64(38)7/h12-13,17-20,27-28,38,71H,4,8-11,14-16,21-24H2,1-3,5-7H3,(H2,59,61).

What are the key properties of 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 1040.52 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]prop-2-enoxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 178152573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).