5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid

C23H34N6O4 — CID 154914374

IUPAC5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid
SMILESCc1nc(N2CCCC2)nc(NC2CCN(Cc3cccnc3)CC2)c1C.O=CO.O=CO
InChIInChI=1S/C21H30N6.2CH2O2/c1-16-17(2)23-21(27-10-3-4-11-27)25-20(16)24-19-7-12-26(13-8-19)15-18-6-5-9-22-14-18;2*2-1-3/h5-6,9,14,19H,3-4,7-8,10-13,15H2,1-2H3,(H,23,24,25);2*1H,(H,2,3)
InChIKeyNKGPJMMRJLLJDU-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.57
Rot. Bonds5

About 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid

5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid (PubChem CID 154914374) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid.

Molecular Properties

Compound Name5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid
PubChem CID154914374
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid
SMILESCc1nc(N2CCCC2)nc(NC2CCN(Cc3cccnc3)CC2)c1C.O=CO.O=CO
InChIInChI=1S/C21H30N6.2CH2O2/c1-16-17(2)23-21(27-10-3-4-11-27)25-20(16)24-19-7-12-26(13-8-19)15-18-6-5-9-22-14-18;2*2-1-3/h5-6,9,14,19H,3-4,7-8,10-13,15H2,1-2H3,(H,23,24,25);2*1H,(H,2,3)
InChIKeyNKGPJMMRJLLJDU-UHFFFAOYSA-N
XLogP2.57
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204
[6-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134707525
(2R)-2-amino-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide;hydrochloride
CID 120872926
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
N,5,6-trimethyl-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 50972618
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
N-(1-benzylpiperidin-4-yl)-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 71570992
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
2-N-(1-benzylpiperidin-4-yl)-4-N-cyclopentyl-6-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 134108561
4-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060070
N-(1-benzylpiperidin-4-yl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 117089157
1-[4-[(1-benzylpiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117090657

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid?
The IUPAC name of 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid (CID 154914374) is 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid.
What is the SMILES notation for 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid?
The canonical SMILES for 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid is Cc1nc(N2CCCC2)nc(NC2CCN(Cc3cccnc3)CC2)c1C.O=CO.O=CO.
What is the InChIKey of 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid?
The InChIKey is NKGPJMMRJLLJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.2CH2O2/c1-16-17(2)23-21(27-10-3-4-11-27)25-20(16)24-19-7-12-26(13-8-19)15-18-6-5-9-22-14-18;2*2-1-3/h5-6,9,14,19H,3-4,7-8,10-13,15H2,1-2H3,(H,23,24,25);2*1H,(H,2,3).
What are the key properties of 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid?
5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid has a molecular weight of 458.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid is sourced from PubChem (CID 154914374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).