N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

C32H34FN9O3S — CID 71249898

IUPACN-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCn1c(=O)c(-c2ccc(-c3cnccn3)cc2F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21)S(C)(=O)=O
InChIInChI=1S/C32H34FN9O3S/c1-41(46(2,44)45)14-15-42-30-22(16-27(31(42)43)26-10-5-21(17-28(26)33)29-20-35-12-13-36-29)18-37-32(40-30)39-24-8-6-23(7-9-24)38-25-4-3-11-34-19-25/h5-10,12-13,16-18,20,25,34,38H,3-4,11,14-15,19H2,1-2H3,(H,37,39,40)
InChIKeyCNFGKTQKSTVDBO-UHFFFAOYSA-N
MW643.75 g/mol
LogP3.85
Rot. Bonds10

About N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 71249898) has the molecular formula C32H34FN9O3S and a molecular weight of 643.75 g/mol. Its IUPAC name is N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID71249898
Molecular FormulaC32H34FN9O3S
Molecular Weight643.75 g/mol
Exact Mass643.25
IUPAC NameN-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCn1c(=O)c(-c2ccc(-c3cnccn3)cc2F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21)S(C)(=O)=O
InChIInChI=1S/C32H34FN9O3S/c1-41(46(2,44)45)14-15-42-30-22(16-27(31(42)43)26-10-5-21(17-28(26)33)29-20-35-12-13-36-29)18-37-32(40-30)39-24-8-6-23(7-9-24)38-25-4-3-11-34-19-25/h5-10,12-13,16-18,20,25,34,38H,3-4,11,14-15,19H2,1-2H3,(H,37,39,40)
InChIKeyCNFGKTQKSTVDBO-UHFFFAOYSA-N
XLogP3.85
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (CID 71249898) is N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is CN(CCn1c(=O)c(-c2ccc(-c3cnccn3)cc2F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21)S(C)(=O)=O.
What is the InChIKey of N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is CNFGKTQKSTVDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O3S/c1-41(46(2,44)45)14-15-42-30-22(16-27(31(42)43)26-10-5-21(17-28(26)33)29-20-35-12-13-36-29)18-37-32(40-30)39-24-8-6-23(7-9-24)38-25-4-3-11-34-19-25/h5-10,12-13,16-18,20,25,34,38H,3-4,11,14-15,19H2,1-2H3,(H,37,39,40).
What are the key properties of N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 643.75 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-fluoro-4-pyrazin-2-ylphenyl)-7-oxo-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71249898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).