N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

C30H27ClN8O4S — CID 123977602

IUPACN-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4=CC=NCC4)cc3)nc21)S(C)(=O)=O
InChIInChI=1S/C30H27ClN8O4S/c1-38(44(2,41)42)13-14-39-27-22(15-25(29(39)40)24-8-5-21(16-26(24)31)28-37-34-18-43-28)17-33-30(36-27)35-23-6-3-19(4-7-23)20-9-11-32-12-10-20/h3-9,11,15-18H,10,12-14H2,1-2H3,(H,33,35,36)
InChIKeyCZKDUUDJYAQTTM-UHFFFAOYSA-N
MW631.12 g/mol
LogP4.65
Rot. Bonds9

About N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 123977602) has the molecular formula C30H27ClN8O4S and a molecular weight of 631.12 g/mol. Its IUPAC name is N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID123977602
Molecular FormulaC30H27ClN8O4S
Molecular Weight631.12 g/mol
Exact Mass630.16
IUPAC NameN-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4=CC=NCC4)cc3)nc21)S(C)(=O)=O
InChIInChI=1S/C30H27ClN8O4S/c1-38(44(2,41)42)13-14-39-27-22(15-25(29(39)40)24-8-5-21(16-26(24)31)28-37-34-18-43-28)17-33-30(36-27)35-23-6-3-19(4-7-23)20-9-11-32-12-10-20/h3-9,11,15-18H,10,12-14H2,1-2H3,(H,33,35,36)
InChIKeyCZKDUUDJYAQTTM-UHFFFAOYSA-N
XLogP4.65
TPSA148.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.12
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (CID 123977602) is N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is CN(CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4=CC=NCC4)cc3)nc21)S(C)(=O)=O.
What is the InChIKey of N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is CZKDUUDJYAQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN8O4S/c1-38(44(2,41)42)13-14-39-27-22(15-25(29(39)40)24-8-5-21(16-26(24)31)28-37-34-18-43-28)17-33-30(36-27)35-23-6-3-19(4-7-23)20-9-11-32-12-10-20/h3-9,11,15-18H,10,12-14H2,1-2H3,(H,33,35,36).
What are the key properties of N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 631.12 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-[4-(2,3-dihydropyridin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123977602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).