N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide

C25H32N6O4S — CID 25262629

IUPACN-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNS(C)(=O)=O)cc3)nc2n1
InChIInChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(20-6-4-19(5-7-20)14-26-36(3,32)33)27-23(21)28-25(29-24)31-11-13-35-16-18(31)2/h4-9,17-18,26H,10-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyCEBNIEFTOPPUKY-ROUUACIJSA-N
MW512.64 g/mol
LogP2.19
Rot. Bonds6

About N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide

N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 25262629) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide
PubChem CID25262629
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC NameN-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNS(C)(=O)=O)cc3)nc2n1
InChIInChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(20-6-4-19(5-7-20)14-26-36(3,32)33)27-23(21)28-25(29-24)31-11-13-35-16-18(31)2/h4-9,17-18,26H,10-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyCEBNIEFTOPPUKY-ROUUACIJSA-N
XLogP2.19
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide (CID 25262629) is N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNS(C)(=O)=O)cc3)nc2n1.
What is the InChIKey of N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is CEBNIEFTOPPUKY-ROUUACIJSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(20-6-4-19(5-7-20)14-26-36(3,32)33)27-23(21)28-25(29-24)31-11-13-35-16-18(31)2/h4-9,17-18,26H,10-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 512.64 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 25262629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).