N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide

C21H27N5O3S — CID 70299341

IUPACN-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ncc3c(n2)CCN(C2CCC(CN)CC2)C3=O)c1
InChIInChI=1S/C21H27N5O3S/c1-30(28,29)25-16-4-2-3-15(11-16)20-23-13-18-19(24-20)9-10-26(21(18)27)17-7-5-14(12-22)6-8-17/h2-4,11,13-14,17,25H,5-10,12,22H2,1H3
InChIKeyUXQLDHJIOHMBOL-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.03
Rot. Bonds5

About N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide

N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 70299341) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID70299341
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ncc3c(n2)CCN(C2CCC(CN)CC2)C3=O)c1
InChIInChI=1S/C21H27N5O3S/c1-30(28,29)25-16-4-2-3-15(11-16)20-23-13-18-19(24-20)9-10-26(21(18)27)17-7-5-14(12-22)6-8-17/h2-4,11,13-14,17,25H,5-10,12,22H2,1H3
InChIKeyUXQLDHJIOHMBOL-UHFFFAOYSA-N
XLogP2.03
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 71184637
N-[3-(4-amino-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methanesulfonamide
CID 66630757
N-[3-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
CID 53329856
6-amino-3-[3-(methanesulfonamido)phenyl]pyridine-2-carboxylic acid
CID 53229646
N-[3-[(4R)-5-cyclopentyl-4-propyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]phenyl]methanesulfonamide
CID 66979477
N-[3-[[4-(2-aminoethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 174728615
N-[3-[2-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenyl]methanesulfonamide
CID 122531765
N-[3-[7-amino-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-2-yl]phenyl]methanesulfonamide
CID 53377633
N-[3-(2,5-dichloropyrimidin-4-yl)phenyl]methanesulfonamide
CID 87944678
N-[3-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
CID 18450900
N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118380588
N-[3-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]phenyl]methanesulfonamide
CID 23353494

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide (CID 70299341) is N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ncc3c(n2)CCN(C2CCC(CN)CC2)C3=O)c1.
What is the InChIKey of N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is UXQLDHJIOHMBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-30(28,29)25-16-4-2-3-15(11-16)20-23-13-18-19(24-20)9-10-26(21(18)27)17-7-5-14(12-22)6-8-17/h2-4,11,13-14,17,25H,5-10,12,22H2,1H3.
What are the key properties of N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide?
N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(aminomethyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70299341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).