N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide

C28H28F2N6O3S — CID 156701855

IUPACN-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
SMILESCc1cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H28F2N6O3S/c1-18-15-23(24(29)25(30)26(18)36-40(37,38)17-19-7-3-2-4-8-19)39-27-21(10-6-13-32-27)22-11-14-33-28(35-22)34-20-9-5-12-31-16-20/h2-4,6-8,10-11,13-15,20,31,36H,5,9,12,16-17H2,1H3,(H,33,34,35)/t20-/m0/s1
InChIKeyQPRFTBDGRCHUGW-FQEVSTJZSA-N
MW566.63 g/mol
LogP5.02
Rot. Bonds9

About N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide

N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide (PubChem CID 156701855) has the molecular formula C28H28F2N6O3S and a molecular weight of 566.63 g/mol. Its IUPAC name is N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
PubChem CID156701855
Molecular FormulaC28H28F2N6O3S
Molecular Weight566.63 g/mol
Exact Mass566.19
IUPAC NameN-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
SMILESCc1cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H28F2N6O3S/c1-18-15-23(24(29)25(30)26(18)36-40(37,38)17-19-7-3-2-4-8-19)39-27-21(10-6-13-32-27)22-11-14-33-28(35-22)34-20-9-5-12-31-16-20/h2-4,6-8,10-11,13-15,20,31,36H,5,9,12,16-17H2,1H3,(H,33,34,35)/t20-/m0/s1
InChIKeyQPRFTBDGRCHUGW-FQEVSTJZSA-N
XLogP5.02
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide (CID 156701855) is N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide is Cc1cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is QPRFTBDGRCHUGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28F2N6O3S/c1-18-15-23(24(29)25(30)26(18)36-40(37,38)17-19-7-3-2-4-8-19)39-27-21(10-6-13-32-27)22-11-14-33-28(35-22)34-20-9-5-12-31-16-20/h2-4,6-8,10-11,13-15,20,31,36H,5,9,12,16-17H2,1H3,(H,33,34,35)/t20-/m0/s1.
What are the key properties of N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?
N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 566.63 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-6-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 156701855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).