2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol

C16H17ClN6OS — CID 68898848

IUPAC2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol
SMILESOCC(Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1cccs1
InChIInChI=1S/C16H17ClN6OS/c17-10-7-18-16(19-12(8-24)13-2-1-5-25-13)21-15(10)20-14-6-11(22-23-14)9-3-4-9/h1-2,5-7,9,12,24H,3-4,8H2,(H3,18,19,20,21,22,23)
InChIKeyFKSMJTJURQOJSO-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.68
Rot. Bonds7

About 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol

2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol (PubChem CID 68898848) has the molecular formula C16H17ClN6OS and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol
PubChem CID68898848
Molecular FormulaC16H17ClN6OS
Molecular Weight376.87 g/mol
Exact Mass376.09
IUPAC Name2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol
SMILESOCC(Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1cccs1
InChIInChI=1S/C16H17ClN6OS/c17-10-7-18-16(19-12(8-24)13-2-1-5-25-13)21-15(10)20-14-6-11(22-23-14)9-3-4-9/h1-2,5-7,9,12,24H,3-4,8H2,(H3,18,19,20,21,22,23)
InChIKeyFKSMJTJURQOJSO-UHFFFAOYSA-N
XLogP3.68
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol?
The IUPAC name of 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol (CID 68898848) is 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol.
What is the SMILES notation for 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol?
The canonical SMILES for 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol is OCC(Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1cccs1.
What is the InChIKey of 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol?
The InChIKey is FKSMJTJURQOJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6OS/c17-10-7-18-16(19-12(8-24)13-2-1-5-25-13)21-15(10)20-14-6-11(22-23-14)9-3-4-9/h1-2,5-7,9,12,24H,3-4,8H2,(H3,18,19,20,21,22,23).
What are the key properties of 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol?
2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol has a molecular weight of 376.87 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-thiophen-2-ylethanol is sourced from PubChem (CID 68898848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).