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

C18H16BrN7S2 — CID 59758004

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(NCc2csc(-c3cccs3)n2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H16BrN7S2/c19-12-8-21-18(20-7-11-9-28-17(22-11)14-2-1-5-27-14)24-16(12)23-15-6-13(25-26-15)10-3-4-10/h1-2,5-6,8-10H,3-4,7H2,(H3,20,21,23,24,25,26)
InChIKeyVETUHPOHGSCJAR-UHFFFAOYSA-N
MW474.41 g/mol
LogP5.38
Rot. Bonds7

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 59758004) has the molecular formula C18H16BrN7S2 and a molecular weight of 474.41 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
PubChem CID59758004
Molecular FormulaC18H16BrN7S2
Molecular Weight474.41 g/mol
Exact Mass473.01
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
SMILESBrc1cnc(NCc2csc(-c3cccs3)n2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H16BrN7S2/c19-12-8-21-18(20-7-11-9-28-17(22-11)14-2-1-5-27-14)24-16(12)23-15-6-13(25-26-15)10-3-4-10/h1-2,5-6,8-10H,3-4,7H2,(H3,20,21,23,24,25,26)
InChIKeyVETUHPOHGSCJAR-UHFFFAOYSA-N
XLogP5.38
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine (CID 59758004) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine is Brc1cnc(NCc2csc(-c3cccs3)n2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VETUHPOHGSCJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7S2/c19-12-8-21-18(20-7-11-9-28-17(22-11)14-2-1-5-27-14)24-16(12)23-15-6-13(25-26-15)10-3-4-10/h1-2,5-6,8-10H,3-4,7H2,(H3,20,21,23,24,25,26).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 474.41 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59758004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).