2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid

C36H40ClF2N7O6 — CID 146624979

IUPAC2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid
SMILESCc1cc(NC(=O)c2ccccc2C(=O)O)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F
InChIInChI=1S/C36H40ClF2N7O6/c1-19-15-27(43-31(47)20-9-7-8-10-21(20)32(48)49)42-29(28(19)39)22-17-25-23(16-24(22)37)30(44-33(41-25)40-18-26(38)36(5,6)51)45-11-13-46(14-12-45)34(50)52-35(2,3)4/h7-10,15-17,26,51H,11-14,18H2,1-6H3,(H,48,49)(H,40,41,44)(H,42,43,47)/t26-/m1/s1
InChIKeyDSFNUPVJJIOSSQ-AREMUKBSSA-N
MW740.21 g/mol
LogP6.32
Rot. Bonds9

About 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid

2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid (PubChem CID 146624979) has the molecular formula C36H40ClF2N7O6 and a molecular weight of 740.21 g/mol. Its IUPAC name is 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid
PubChem CID146624979
Molecular FormulaC36H40ClF2N7O6
Molecular Weight740.21 g/mol
Exact Mass739.27
IUPAC Name2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid
SMILESCc1cc(NC(=O)c2ccccc2C(=O)O)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F
InChIInChI=1S/C36H40ClF2N7O6/c1-19-15-27(43-31(47)20-9-7-8-10-21(20)32(48)49)42-29(28(19)39)22-17-25-23(16-24(22)37)30(44-33(41-25)40-18-26(38)36(5,6)51)45-11-13-46(14-12-45)34(50)52-35(2,3)4/h7-10,15-17,26,51H,11-14,18H2,1-6H3,(H,48,49)(H,40,41,44)(H,42,43,47)/t26-/m1/s1
InChIKeyDSFNUPVJJIOSSQ-AREMUKBSSA-N
XLogP6.32
TPSA170.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.21
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid (CID 146624979) is 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid is Cc1cc(NC(=O)c2ccccc2C(=O)O)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F.
What is the InChIKey of 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is DSFNUPVJJIOSSQ-AREMUKBSSA-N. The full InChI is InChI=1S/C36H40ClF2N7O6/c1-19-15-27(43-31(47)20-9-7-8-10-21(20)32(48)49)42-29(28(19)39)22-17-25-23(16-24(22)37)30(44-33(41-25)40-18-26(38)36(5,6)51)45-11-13-46(14-12-45)34(50)52-35(2,3)4/h7-10,15-17,26,51H,11-14,18H2,1-6H3,(H,48,49)(H,40,41,44)(H,42,43,47)/t26-/m1/s1.
What are the key properties of 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid?
2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 740.21 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 146624979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).