(2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine

C17H26N6 — CID 97392109

IUPAC(2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine
SMILESCC(C)N(C)[C@@H]1CCN(c2ncccn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H26N6/c1-13(2)22(4)15-6-9-23(17-18-7-5-8-19-17)16(15)10-14-11-20-21(3)12-14/h5,7-8,11-13,15-16H,6,9-10H2,1-4H3/t15-,16+/m1/s1
InChIKeyHLHGGALDVNANQU-CVEARBPZSA-N
MW314.44 g/mol
LogP1.74
Rot. Bonds5

About (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine

(2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine (PubChem CID 97392109) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine
PubChem CID97392109
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name(2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine
SMILESCC(C)N(C)[C@@H]1CCN(c2ncccn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H26N6/c1-13(2)22(4)15-6-9-23(17-18-7-5-8-19-17)16(15)10-14-11-20-21(3)12-14/h5,7-8,11-13,15-16H,6,9-10H2,1-4H3/t15-,16+/m1/s1
InChIKeyHLHGGALDVNANQU-CVEARBPZSA-N
XLogP1.74
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine?
The IUPAC name of (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine (CID 97392109) is (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine is CC(C)N(C)[C@@H]1CCN(c2ncccn2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine?
The InChIKey is HLHGGALDVNANQU-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N6/c1-13(2)22(4)15-6-9-23(17-18-7-5-8-19-17)16(15)10-14-11-20-21(3)12-14/h5,7-8,11-13,15-16H,6,9-10H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine?
(2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine has a molecular weight of 314.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 97392109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).