5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C15H22ClN7 — CID 71611355

IUPAC5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN1CCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C15H22ClN7/c1-3-23-6-4-5-12(23)8-17-14-13(16)9-18-15(21-14)20-11-7-19-22(2)10-11/h7,9-10,12H,3-6,8H2,1-2H3,(H2,17,18,20,21)/t12-/m0/s1
InChIKeyQNKVNZUDWNEQOQ-LBPRGKRZSA-N
MW335.84 g/mol
LogP2.50
Rot. Bonds6

About 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 71611355) has the molecular formula C15H22ClN7 and a molecular weight of 335.84 g/mol. Its IUPAC name is 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID71611355
Molecular FormulaC15H22ClN7
Molecular Weight335.84 g/mol
Exact Mass335.16
IUPAC Name5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN1CCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl
InChIInChI=1S/C15H22ClN7/c1-3-23-6-4-5-12(23)8-17-14-13(16)9-18-15(21-14)20-11-7-19-22(2)10-11/h7,9-10,12H,3-6,8H2,1-2H3,(H2,17,18,20,21)/t12-/m0/s1
InChIKeyQNKVNZUDWNEQOQ-LBPRGKRZSA-N
XLogP2.50
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 71611355) is 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is CCN1CCC[C@H]1CNc1nc(Nc2cnn(C)c2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is QNKVNZUDWNEQOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClN7/c1-3-23-6-4-5-12(23)8-17-14-13(16)9-18-15(21-14)20-11-7-19-22(2)10-11/h7,9-10,12H,3-6,8H2,1-2H3,(H2,17,18,20,21)/t12-/m0/s1.
What are the key properties of 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 335.84 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71611355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).