N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide

C27H31F2N7O2S — CID 164843145

IUPACN-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide
SMILESCC(C)c1cc(-c2ccc(NS(=O)(=O)Cc3cnn(C)c3)c(F)c2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C27H31F2N7O2S/c1-16(2)23-7-19(6-20-11-31-27(34-26(20)23)33-22-9-21(28)12-30-13-22)18-4-5-25(24(29)8-18)35-39(37,38)15-17-10-32-36(3)14-17/h4-8,10-11,14,16,21-22,30,35H,9,12-13,15H2,1-3H3,(H,31,33,34)/t21-,22-/m0/s1
InChIKeyMSSOTHQKEHCBIN-VXKWHMMOSA-N
MW555.66 g/mol
LogP4.35
Rot. Bonds8

About N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide

N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide (PubChem CID 164843145) has the molecular formula C27H31F2N7O2S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide
PubChem CID164843145
Molecular FormulaC27H31F2N7O2S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC NameN-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide
SMILESCC(C)c1cc(-c2ccc(NS(=O)(=O)Cc3cnn(C)c3)c(F)c2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C27H31F2N7O2S/c1-16(2)23-7-19(6-20-11-31-27(34-26(20)23)33-22-9-21(28)12-30-13-22)18-4-5-25(24(29)8-18)35-39(37,38)15-17-10-32-36(3)14-17/h4-8,10-11,14,16,21-22,30,35H,9,12-13,15H2,1-3H3,(H,31,33,34)/t21-,22-/m0/s1
InChIKeyMSSOTHQKEHCBIN-VXKWHMMOSA-N
XLogP4.35
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide?
The IUPAC name of N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide (CID 164843145) is N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide is CC(C)c1cc(-c2ccc(NS(=O)(=O)Cc3cnn(C)c3)c(F)c2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12.
What is the InChIKey of N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide?
The InChIKey is MSSOTHQKEHCBIN-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H31F2N7O2S/c1-16(2)23-7-19(6-20-11-31-27(34-26(20)23)33-22-9-21(28)12-30-13-22)18-4-5-25(24(29)8-18)35-39(37,38)15-17-10-32-36(3)14-17/h4-8,10-11,14,16,21-22,30,35H,9,12-13,15H2,1-3H3,(H,31,33,34)/t21-,22-/m0/s1.
What are the key properties of N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide?
N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide has a molecular weight of 555.66 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide is sourced from PubChem (CID 164843145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).