N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide

C26H32F3N6O4PS — CID 166073079

IUPACN-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCP(=O)(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CN(C)S(C)(=O)=O)c4F)nc(C)nc3cn2)CC1
InChIInChI=1S/C26H32F3N6O4PS/c1-16(19-7-6-8-21(24(19)27)26(28,29)15-34(4)41(5,38)39)31-25-20-13-23(30-14-22(20)32-17(2)33-25)40(37)11-9-35(10-12-40)18(3)36/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,31,32,33)/t16-/m1/s1
InChIKeyKKDHACQFQVQQKF-MRXNPFEDSA-N
MW612.62 g/mol
LogP3.48
Rot. Bonds8

About N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide

N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide (PubChem CID 166073079) has the molecular formula C26H32F3N6O4PS and a molecular weight of 612.62 g/mol. Its IUPAC name is N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide
PubChem CID166073079
Molecular FormulaC26H32F3N6O4PS
Molecular Weight612.62 g/mol
Exact Mass612.19
IUPAC NameN-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCP(=O)(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CN(C)S(C)(=O)=O)c4F)nc(C)nc3cn2)CC1
InChIInChI=1S/C26H32F3N6O4PS/c1-16(19-7-6-8-21(24(19)27)26(28,29)15-34(4)41(5,38)39)31-25-20-13-23(30-14-22(20)32-17(2)33-25)40(37)11-9-35(10-12-40)18(3)36/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,31,32,33)/t16-/m1/s1
InChIKeyKKDHACQFQVQQKF-MRXNPFEDSA-N
XLogP3.48
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide (CID 166073079) is N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide is CC(=O)N1CCP(=O)(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CN(C)S(C)(=O)=O)c4F)nc(C)nc3cn2)CC1.
What is the InChIKey of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide?
The InChIKey is KKDHACQFQVQQKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32F3N6O4PS/c1-16(19-7-6-8-21(24(19)27)26(28,29)15-34(4)41(5,38)39)31-25-20-13-23(30-14-22(20)32-17(2)33-25)40(37)11-9-35(10-12-40)18(3)36/h6-8,13-14,16H,9-12,15H2,1-5H3,(H,31,32,33)/t16-/m1/s1.
What are the key properties of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide?
N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide has a molecular weight of 612.62 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166073079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).