N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide

C27H29FN6O2S — CID 155399428

IUPACN-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C27H29FN6O2S/c1-2-19-10-21(11-22-14-31-27(33-26(19)22)32-24-12-23(28)15-29-16-24)20-8-9-25(30-13-20)34-37(35,36)17-18-6-4-3-5-7-18/h3-11,13-14,23-24,29H,2,12,15-17H2,1H3,(H,30,34)(H,31,32,33)/t23-,24-/m0/s1
InChIKeyIJZVDAPQUGLNLK-ZEQRLZLVSA-N
MW520.63 g/mol
LogP4.31
Rot. Bonds8

About N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide

N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide (PubChem CID 155399428) has the molecular formula C27H29FN6O2S and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide
PubChem CID155399428
Molecular FormulaC27H29FN6O2S
Molecular Weight520.63 g/mol
Exact Mass520.21
IUPAC NameN-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C27H29FN6O2S/c1-2-19-10-21(11-22-14-31-27(33-26(19)22)32-24-12-23(28)15-29-16-24)20-8-9-25(30-13-20)34-37(35,36)17-18-6-4-3-5-7-18/h3-11,13-14,23-24,29H,2,12,15-17H2,1H3,(H,30,34)(H,31,32,33)/t23-,24-/m0/s1
InChIKeyIJZVDAPQUGLNLK-ZEQRLZLVSA-N
XLogP4.31
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide (CID 155399428) is N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12.
What is the InChIKey of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
The InChIKey is IJZVDAPQUGLNLK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H29FN6O2S/c1-2-19-10-21(11-22-14-31-27(33-26(19)22)32-24-12-23(28)15-29-16-24)20-8-9-25(30-13-20)34-37(35,36)17-18-6-4-3-5-7-18/h3-11,13-14,23-24,29H,2,12,15-17H2,1H3,(H,30,34)(H,31,32,33)/t23-,24-/m0/s1.
What are the key properties of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide has a molecular weight of 520.63 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155399428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).