6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine

C23H25N9 — CID 95837918

IUPAC6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
SMILESCNc1cc(Nc2nccc([C@H]3CCCN(Cc4ccc5nccnc5c4)C3)n2)ncn1
InChIInChI=1S/C23H25N9/c1-24-21-12-22(29-15-28-21)31-23-27-7-6-18(30-23)17-3-2-10-32(14-17)13-16-4-5-19-20(11-16)26-9-8-25-19/h4-9,11-12,15,17H,2-3,10,13-14H2,1H3,(H2,24,27,28,29,30,31)/t17-/m0/s1
InChIKeyBHSWRNXDLFBOCS-KRWDZBQOSA-N
MW427.52 g/mol
LogP3.37
Rot. Bonds6

About 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine

6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine (PubChem CID 95837918) has the molecular formula C23H25N9 and a molecular weight of 427.52 g/mol. Its IUPAC name is 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
PubChem CID95837918
Molecular FormulaC23H25N9
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
SMILESCNc1cc(Nc2nccc([C@H]3CCCN(Cc4ccc5nccnc5c4)C3)n2)ncn1
InChIInChI=1S/C23H25N9/c1-24-21-12-22(29-15-28-21)31-23-27-7-6-18(30-23)17-3-2-10-32(14-17)13-16-4-5-19-20(11-16)26-9-8-25-19/h4-9,11-12,15,17H,2-3,10,13-14H2,1H3,(H2,24,27,28,29,30,31)/t17-/m0/s1
InChIKeyBHSWRNXDLFBOCS-KRWDZBQOSA-N
XLogP3.37
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267193
6-N-methyl-4-N-[4-[(3S)-piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
CID 124957141
4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine
CID 124945204
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N-pyrimidin-5-ylpyrimidin-2-amine
CID 110267149
6-[[3-(1-methylpyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methyl]quinoxaline
CID 135137701
6-N-methyl-4-N-[4-[(2R)-pyrrolidin-2-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
CID 95836671
(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110089743
2-methyl-4-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124949798
2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842844
N-methyl-1-[(2-methylquinolin-6-yl)methyl]piperidin-3-amine
CID 105378976
4-(1-benzylpiperidin-3-yl)-2-(methoxymethyl)pyrimidine
CID 141454585
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine (CID 95837918) is 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine is CNc1cc(Nc2nccc([C@H]3CCCN(Cc4ccc5nccnc5c4)C3)n2)ncn1.
What is the InChIKey of 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine?
The InChIKey is BHSWRNXDLFBOCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N9/c1-24-21-12-22(29-15-28-21)31-23-27-7-6-18(30-23)17-3-2-10-32(14-17)13-16-4-5-19-20(11-16)26-9-8-25-19/h4-9,11-12,15,17H,2-3,10,13-14H2,1H3,(H2,24,27,28,29,30,31)/t17-/m0/s1.
What are the key properties of 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine?
6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine has a molecular weight of 427.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 95837918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).