N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide

C27H24ClF3N6O3S — CID 162651687

IUPACN-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@@H]3CCCNC3)c2c1
InChIInChI=1S/C27H24ClF3N6O3S/c1-14-9-17-24(33-13-34-26(17)35-16-3-2-8-32-12-16)18(10-14)27(38)36-25-19(28)5-7-21(23(25)31)37-41(39,40)22-11-15(29)4-6-20(22)30/h4-7,9-11,13,16,32,37H,2-3,8,12H2,1H3,(H,36,38)(H,33,34,35)/t16-/m1/s1
InChIKeyODJSROVAWUHOPQ-MRXNPFEDSA-N
MW605.04 g/mol
LogP5.23
Rot. Bonds7

About N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide

N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 162651687) has the molecular formula C27H24ClF3N6O3S and a molecular weight of 605.04 g/mol. Its IUPAC name is N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID162651687
Molecular FormulaC27H24ClF3N6O3S
Molecular Weight605.04 g/mol
Exact Mass604.13
IUPAC NameN-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@@H]3CCCNC3)c2c1
InChIInChI=1S/C27H24ClF3N6O3S/c1-14-9-17-24(33-13-34-26(17)35-16-3-2-8-32-12-16)18(10-14)27(38)36-25-19(28)5-7-21(23(25)31)37-41(39,40)22-11-15(29)4-6-20(22)30/h4-7,9-11,13,16,32,37H,2-3,8,12H2,1H3,(H,36,38)(H,33,34,35)/t16-/m1/s1
InChIKeyODJSROVAWUHOPQ-MRXNPFEDSA-N
XLogP5.23
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.04
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide (CID 162651687) is N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide is Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@@H]3CCCNC3)c2c1.
What is the InChIKey of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is ODJSROVAWUHOPQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24ClF3N6O3S/c1-14-9-17-24(33-13-34-26(17)35-16-3-2-8-32-12-16)18(10-14)27(38)36-25-19(28)5-7-21(23(25)31)37-41(39,40)22-11-15(29)4-6-20(22)30/h4-7,9-11,13,16,32,37H,2-3,8,12H2,1H3,(H,36,38)(H,33,34,35)/t16-/m1/s1.
What are the key properties of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide?
N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 605.04 g/mol, XLogP of 5.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methyl-4-[[(3R)-piperidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 162651687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).