4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine

C15H24N8O — CID 154799401

IUPAC4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC(C)c3ncnn3C)C2)n1
InChIInChI=1S/C15H24N8O/c1-10(14-18-9-19-22(14)3)20-11-7-23(8-12(11)24-4)13-5-6-17-15(16-2)21-13/h5-6,9-12,20H,7-8H2,1-4H3,(H,16,17,21)/t10?,11-,12+/m1/s1
InChIKeyBIIGKNXTCZMBDQ-SAIIYOCFSA-N
MW332.41 g/mol
LogP0.20
Rot. Bonds6

About 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine

4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine (PubChem CID 154799401) has the molecular formula C15H24N8O and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
PubChem CID154799401
Molecular FormulaC15H24N8O
Molecular Weight332.41 g/mol
Exact Mass332.21
IUPAC Name4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NC(C)c3ncnn3C)C2)n1
InChIInChI=1S/C15H24N8O/c1-10(14-18-9-19-22(14)3)20-11-7-23(8-12(11)24-4)13-5-6-17-15(16-2)21-13/h5-6,9-12,20H,7-8H2,1-4H3,(H,16,17,21)/t10?,11-,12+/m1/s1
InChIKeyBIIGKNXTCZMBDQ-SAIIYOCFSA-N
XLogP0.20
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 167966193
4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 146112983
1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674543
[4-(3,4-dimethoxypyrrolidin-1-yl)pyrimidin-2-yl]hydrazine
CID 103542149
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-7-amine
CID 146153752
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-2-(1-methylindol-2-yl)acetamide
CID 146113462
N-[(3R,4S)-4-methoxy-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxamide
CID 167776567
4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
CID 136581186
1-[1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 112629686
4-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 80827872
3-[2-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285088
N-methyl-4-piperazin-1-ylpyrimidin-2-amine
CID 80838050

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine (CID 154799401) is 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine is CNc1nccc(N2C[C@H](OC)[C@H](NC(C)c3ncnn3C)C2)n1.
What is the InChIKey of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
The InChIKey is BIIGKNXTCZMBDQ-SAIIYOCFSA-N. The full InChI is InChI=1S/C15H24N8O/c1-10(14-18-9-19-22(14)3)20-11-7-23(8-12(11)24-4)13-5-6-17-15(16-2)21-13/h5-6,9-12,20H,7-8H2,1-4H3,(H,16,17,21)/t10?,11-,12+/m1/s1.
What are the key properties of 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine has a molecular weight of 332.41 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-methoxy-4-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidin-1-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 154799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).