4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

C16H24N6O — CID 146112158

IUPAC4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCCn1ccc(CN[C@@H]2CN(c3ccnc(N)n3)C[C@@H]2OC)c1
InChIInChI=1S/C16H24N6O/c1-3-21-7-5-12(9-21)8-19-13-10-22(11-14(13)23-2)15-4-6-18-16(17)20-15/h4-7,9,13-14,19H,3,8,10-11H2,1-2H3,(H2,17,18,20)/t13-,14+/m1/s1
InChIKeyMZQZLQUCQQEWDU-KGLIPLIRSA-N
MW316.41 g/mol
LogP0.87
Rot. Bonds6

About 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine

4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (PubChem CID 146112158) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
PubChem CID146112158
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
SMILESCCn1ccc(CN[C@@H]2CN(c3ccnc(N)n3)C[C@@H]2OC)c1
InChIInChI=1S/C16H24N6O/c1-3-21-7-5-12(9-21)8-19-13-10-22(11-14(13)23-2)15-4-6-18-16(17)20-15/h4-7,9,13-14,19H,3,8,10-11H2,1-2H3,(H2,17,18,20)/t13-,14+/m1/s1
InChIKeyMZQZLQUCQQEWDU-KGLIPLIRSA-N
XLogP0.87
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112127
benzyl N-[(3S,4S)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]carbamate
CID 178108142
4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112058
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-8-fluoroquinolin-4-amine
CID 146153841
4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 167984485
4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 146112983
[4-(3,4-dimethoxypyrrolidin-1-yl)pyrimidin-2-yl]hydrazine
CID 103542149
N-[(3S,4R)-1-(2-aminopyrimidin-4-yl)-4-methoxypyrrolidin-3-yl]-4-(2,5-difluorophenyl)butanamide
CID 146113488
4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 154798422
4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112046
4-(3-methoxypyrrolidin-1-yl)pyrimidin-2-amine
CID 103541763
N-[[2-(3,4-dimethoxypyrrolidin-1-yl)-4-pyridinyl]methyl]cyclopropanamine
CID 103539475

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine (CID 146112158) is 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is CCn1ccc(CN[C@@H]2CN(c3ccnc(N)n3)C[C@@H]2OC)c1.
What is the InChIKey of 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
The InChIKey is MZQZLQUCQQEWDU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N6O/c1-3-21-7-5-12(9-21)8-19-13-10-22(11-14(13)23-2)15-4-6-18-16(17)20-15/h4-7,9,13-14,19H,3,8,10-11H2,1-2H3,(H2,17,18,20)/t13-,14+/m1/s1.
What are the key properties of 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine?
4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine has a molecular weight of 316.41 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 146112158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).