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

C28H31FN6O2S — CID 155399429

IUPACN-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide
SMILESCC(C)c1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H31FN6O2S/c1-18(2)25-11-21(10-22-14-32-28(34-27(22)25)33-24-12-23(29)15-30-16-24)20-8-9-26(31-13-20)35-38(36,37)17-19-6-4-3-5-7-19/h3-11,13-14,18,23-24,30H,12,15-17H2,1-2H3,(H,31,35)(H,32,33,34)/t23-,24-/m0/s1
InChIKeyXFAFYQHMXLECPV-ZEQRLZLVSA-N
MW534.66 g/mol
LogP4.87
Rot. Bonds8

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

N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide (PubChem CID 155399429) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide
PubChem CID155399429
Molecular FormulaC28H31FN6O2S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC NameN-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide
SMILESCC(C)c1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H31FN6O2S/c1-18(2)25-11-21(10-22-14-32-28(34-27(22)25)33-24-12-23(29)15-30-16-24)20-8-9-26(31-13-20)35-38(36,37)17-19-6-4-3-5-7-19/h3-11,13-14,18,23-24,30H,12,15-17H2,1-2H3,(H,31,35)(H,32,33,34)/t23-,24-/m0/s1
InChIKeyXFAFYQHMXLECPV-ZEQRLZLVSA-N
XLogP4.87
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide (CID 155399429) is N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide is CC(C)c1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)nc2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12.
What is the InChIKey of N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
The InChIKey is XFAFYQHMXLECPV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-18(2)25-11-21(10-22-14-32-28(34-27(22)25)33-24-12-23(29)15-30-16-24)20-8-9-26(31-13-20)35-38(36,37)17-19-6-4-3-5-7-19/h3-11,13-14,18,23-24,30H,12,15-17H2,1-2H3,(H,31,35)(H,32,33,34)/t23-,24-/m0/s1.
What are the key properties of N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide?
N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide has a molecular weight of 534.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-2-pyridinyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155399429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).