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

C25H32N6O4S — CID 57442000

IUPACN-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)nc2n1
InChIInChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(19-6-5-7-20(14-19)29(3)36(4,32)33)26-23(21)27-25(28-24)31-11-13-35-16-18(31)2/h5-9,14,17-18H,10-13,15-16H2,1-4H3/t17-,18-/m0/s1
InChIKeyAWZWPELECDCGDJ-ROUUACIJSA-N
MW512.64 g/mol
LogP2.54
Rot. Bonds5

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

N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 57442000) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID57442000
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC NameN-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)nc2n1
InChIInChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(19-6-5-7-20(14-19)29(3)36(4,32)33)26-23(21)27-25(28-24)31-11-13-35-16-18(31)2/h5-9,14,17-18H,10-13,15-16H2,1-4H3/t17-,18-/m0/s1
InChIKeyAWZWPELECDCGDJ-ROUUACIJSA-N
XLogP2.54
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 57442000) is N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)nc2n1.
What is the InChIKey of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is AWZWPELECDCGDJ-ROUUACIJSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(19-6-5-7-20(14-19)29(3)36(4,32)33)26-23(21)27-25(28-24)31-11-13-35-16-18(31)2/h5-9,14,17-18H,10-13,15-16H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 512.64 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 57442000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).