4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine

C18H21N7 — CID 100693081

IUPAC4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
SMILESCN1CC[C@@H](Nc2cc(-n3cccn3)nc(N)n2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N7/c1-24-11-8-14(17(24)13-6-3-2-4-7-13)21-15-12-16(23-18(19)22-15)25-10-5-9-20-25/h2-7,9-10,12,14,17H,8,11H2,1H3,(H3,19,21,22,23)/t14-,17+/m1/s1
InChIKeyNPJVCTDKZDTPRZ-PBHICJAKSA-N
MW335.42 g/mol
LogP2.10
Rot. Bonds4

About 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine

4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine (PubChem CID 100693081) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
PubChem CID100693081
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
SMILESCN1CC[C@@H](Nc2cc(-n3cccn3)nc(N)n2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N7/c1-24-11-8-14(17(24)13-6-3-2-4-7-13)21-15-12-16(23-18(19)22-15)25-10-5-9-20-25/h2-7,9-10,12,14,17H,8,11H2,1H3,(H3,19,21,22,23)/t14-,17+/m1/s1
InChIKeyNPJVCTDKZDTPRZ-PBHICJAKSA-N
XLogP2.10
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine (CID 100693081) is 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine is CN1CC[C@@H](Nc2cc(-n3cccn3)nc(N)n2)[C@@H]1c1ccccc1.
What is the InChIKey of 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The InChIKey is NPJVCTDKZDTPRZ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H21N7/c1-24-11-8-14(17(24)13-6-3-2-4-7-13)21-15-12-16(23-18(19)22-15)25-10-5-9-20-25/h2-7,9-10,12,14,17H,8,11H2,1H3,(H3,19,21,22,23)/t14-,17+/m1/s1.
What are the key properties of 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine has a molecular weight of 335.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 100693081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).