(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine

C16H24N6O — CID 97470967

IUPAC(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCOc1cc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)ncn1
InChIInChI=1S/C16H24N6O/c1-20(2)13-5-6-22(15-8-16(23-4)18-11-17-15)14(13)7-12-9-19-21(3)10-12/h8-11,13-14H,5-7H2,1-4H3/t13-,14+/m1/s1
InChIKeyLFQHRBOJKGQJPC-KGLIPLIRSA-N
MW316.41 g/mol
LogP0.97
Rot. Bonds5

About (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine

(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine (PubChem CID 97470967) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
PubChem CID97470967
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCOc1cc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)ncn1
InChIInChI=1S/C16H24N6O/c1-20(2)13-5-6-22(15-8-16(23-4)18-11-17-15)14(13)7-12-9-19-21(3)10-12/h8-11,13-14H,5-7H2,1-4H3/t13-,14+/m1/s1
InChIKeyLFQHRBOJKGQJPC-KGLIPLIRSA-N
XLogP0.97
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine (CID 97470967) is (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine is COc1cc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)ncn1.
What is the InChIKey of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The InChIKey is LFQHRBOJKGQJPC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N6O/c1-20(2)13-5-6-22(15-8-16(23-4)18-11-17-15)14(13)7-12-9-19-21(3)10-12/h8-11,13-14H,5-7H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine has a molecular weight of 316.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 97470967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).