N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide

C25H32N6O4S — CID 66958970

IUPACN-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC3CCC(NS(C)(=O)=O)CC3)c2c1=O
InChIInChI=1S/C25H32N6O4S/c1-30-16-26-22-15-21(17-3-9-20(10-4-17)31-11-13-35-14-12-31)28-24(23(22)25(30)32)27-18-5-7-19(8-6-18)29-36(2,33)34/h3-4,9-10,15-16,18-19,29H,5-8,11-14H2,1-2H3,(H,27,28)
InChIKeyRINBRJVMPAEXPS-UHFFFAOYSA-N
MW512.64 g/mol
LogP2.10
Rot. Bonds6

About N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide

N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 66958970) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID66958970
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC NameN-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC3CCC(NS(C)(=O)=O)CC3)c2c1=O
InChIInChI=1S/C25H32N6O4S/c1-30-16-26-22-15-21(17-3-9-20(10-4-17)31-11-13-35-14-12-31)28-24(23(22)25(30)32)27-18-5-7-19(8-6-18)29-36(2,33)34/h3-4,9-10,15-16,18-19,29H,5-8,11-14H2,1-2H3,(H,27,28)
InChIKeyRINBRJVMPAEXPS-UHFFFAOYSA-N
XLogP2.10
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide (CID 66958970) is N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide is Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC3CCC(NS(C)(=O)=O)CC3)c2c1=O.
What is the InChIKey of N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is RINBRJVMPAEXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-30-16-26-22-15-21(17-3-9-20(10-4-17)31-11-13-35-14-12-31)28-24(23(22)25(30)32)27-18-5-7-19(8-6-18)29-36(2,33)34/h3-4,9-10,15-16,18-19,29H,5-8,11-14H2,1-2H3,(H,27,28).
What are the key properties of N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 512.64 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-methyl-7-(4-morpholin-4-ylphenyl)-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 66958970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).