4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine

C17H22N8O — CID 146112983

IUPAC4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NCc3cnn4ncccc34)C2)n1
InChIInChI=1S/C17H22N8O/c1-18-17-19-7-5-16(23-17)24-10-13(15(11-24)26-2)20-8-12-9-22-25-14(12)4-3-6-21-25/h3-7,9,13,15,20H,8,10-11H2,1-2H3,(H,18,19,23)/t13-,15+/m1/s1
InChIKeyYGSZOUMCKWAIDH-HIFRSBDPSA-N
MW354.42 g/mol
LogP0.55
Rot. Bonds6

About 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine

4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine (PubChem CID 146112983) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
PubChem CID146112983
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(N2C[C@H](OC)[C@H](NCc3cnn4ncccc34)C2)n1
InChIInChI=1S/C17H22N8O/c1-18-17-19-7-5-16(23-17)24-10-13(15(11-24)26-2)20-8-12-9-22-25-14(12)4-3-6-21-25/h3-7,9,13,15,20H,8,10-11H2,1-2H3,(H,18,19,23)/t13-,15+/m1/s1
InChIKeyYGSZOUMCKWAIDH-HIFRSBDPSA-N
XLogP0.55
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.55
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]-2-(1-methylindol-2-yl)acetamide
CID 146113462
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
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]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 167966193
4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112158
1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674543
[4-(3,4-dimethoxypyrrolidin-1-yl)pyrimidin-2-yl]hydrazine
CID 103542149
4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112058
4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112046
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-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112127
4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-2-propan-2-ylpyrimidine
CID 136581186

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine (CID 146112983) is 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine is CNc1nccc(N2C[C@H](OC)[C@H](NCc3cnn4ncccc34)C2)n1.
What is the InChIKey of 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
The InChIKey is YGSZOUMCKWAIDH-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N8O/c1-18-17-19-7-5-16(23-17)24-10-13(15(11-24)26-2)20-8-12-9-22-25-14(12)4-3-6-21-25/h3-7,9,13,15,20H,8,10-11H2,1-2H3,(H,18,19,23)/t13-,15+/m1/s1.
What are the key properties of 4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine?
4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine has a molecular weight of 354.42 g/mol, XLogP of 0.55, 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-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 146112983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).