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

C29H33FN6O2S — CID 155399425

IUPACN-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide
SMILESCc1nc(NS(=O)(=O)Cc2ccccc2)ccc1-c1cc(C(C)C)c2nc(N[C@@H]3CNC[C@@H](F)C3)ncc2c1
InChIInChI=1S/C29H33FN6O2S/c1-18(2)26-12-21(11-22-14-32-29(35-28(22)26)34-24-13-23(30)15-31-16-24)25-9-10-27(33-19(25)3)36-39(37,38)17-20-7-5-4-6-8-20/h4-12,14,18,23-24,31H,13,15-17H2,1-3H3,(H,33,36)(H,32,34,35)/t23-,24-/m0/s1
InChIKeyAQYYXUXEPPCELF-ZEQRLZLVSA-N
MW548.69 g/mol
LogP5.18
Rot. Bonds8

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

N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide (PubChem CID 155399425) has the molecular formula C29H33FN6O2S and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide
PubChem CID155399425
Molecular FormulaC29H33FN6O2S
Molecular Weight548.69 g/mol
Exact Mass548.24
IUPAC NameN-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide
SMILESCc1nc(NS(=O)(=O)Cc2ccccc2)ccc1-c1cc(C(C)C)c2nc(N[C@@H]3CNC[C@@H](F)C3)ncc2c1
InChIInChI=1S/C29H33FN6O2S/c1-18(2)26-12-21(11-22-14-32-29(35-28(22)26)34-24-13-23(30)15-31-16-24)25-9-10-27(33-19(25)3)36-39(37,38)17-20-7-5-4-6-8-20/h4-12,14,18,23-24,31H,13,15-17H2,1-3H3,(H,33,36)(H,32,34,35)/t23-,24-/m0/s1
InChIKeyAQYYXUXEPPCELF-ZEQRLZLVSA-N
XLogP5.18
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.18
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]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide (CID 155399425) is N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-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]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide is Cc1nc(NS(=O)(=O)Cc2ccccc2)ccc1-c1cc(C(C)C)c2nc(N[C@@H]3CNC[C@@H](F)C3)ncc2c1.
What is the InChIKey of N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide?
The InChIKey is AQYYXUXEPPCELF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H33FN6O2S/c1-18(2)26-12-21(11-22-14-32-29(35-28(22)26)34-24-13-23(30)15-31-16-24)25-9-10-27(33-19(25)3)36-39(37,38)17-20-7-5-4-6-8-20/h4-12,14,18,23-24,31H,13,15-17H2,1-3H3,(H,33,36)(H,32,34,35)/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]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide?
N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide has a molecular weight of 548.69 g/mol, XLogP of 5.18, 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]-6-methyl-2-pyridinyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155399425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).