4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine

C21H21N7S — CID 59757858

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C21H21N7S/c1-13-9-18(25-19-10-16(27-28-19)15-7-8-15)26-21(23-13)22-11-20-24-17(12-29-20)14-5-3-2-4-6-14/h2-6,9-10,12,15H,7-8,11H2,1H3,(H3,22,23,25,26,27,28)
InChIKeyVACLMZQVSKMNCV-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.86
Rot. Bonds7

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 59757858) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID59757858
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C21H21N7S/c1-13-9-18(25-19-10-16(27-28-19)15-7-8-15)26-21(23-13)22-11-20-24-17(12-29-20)14-5-3-2-4-6-14/h2-6,9-10,12,15H,7-8,11H2,1H3,(H3,22,23,25,26,27,28)
InChIKeyVACLMZQVSKMNCV-UHFFFAOYSA-N
XLogP4.86
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine (CID 59757858) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VACLMZQVSKMNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c1-13-9-18(25-19-10-16(27-28-19)15-7-8-15)26-21(23-13)22-11-20-24-17(12-29-20)14-5-3-2-4-6-14/h2-6,9-10,12,15H,7-8,11H2,1H3,(H3,22,23,25,26,27,28).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 403.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59757858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).