2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol

C19H19N5OS — CID 50943689

IUPAC2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol
SMILESC#Cc1cnc(-c2ccc(C(C)(C)O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C19H19N5OS/c1-4-11-10-20-18(14-7-8-15(26-14)19(2,3)25)22-17(11)21-16-9-13(23-24-16)12-5-6-12/h1,7-10,12,25H,5-6H2,2-3H3,(H2,20,21,22,23,24)
InChIKeyASNUPCGJGHJJPV-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.76
Rot. Bonds5

About 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol

2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol (PubChem CID 50943689) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol
PubChem CID50943689
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol
SMILESC#Cc1cnc(-c2ccc(C(C)(C)O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C19H19N5OS/c1-4-11-10-20-18(14-7-8-15(26-14)19(2,3)25)22-17(11)21-16-9-13(23-24-16)12-5-6-12/h1,7-10,12,25H,5-6H2,2-3H3,(H2,20,21,22,23,24)
InChIKeyASNUPCGJGHJJPV-UHFFFAOYSA-N
XLogP3.76
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol (CID 50943689) is 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol is C#Cc1cnc(-c2ccc(C(C)(C)O)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol?
The InChIKey is ASNUPCGJGHJJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-4-11-10-20-18(14-7-8-15(26-14)19(2,3)25)22-17(11)21-16-9-13(23-24-16)12-5-6-12/h1,7-10,12,25H,5-6H2,2-3H3,(H2,20,21,22,23,24).
What are the key properties of 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol?
2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol has a molecular weight of 365.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-2-ol is sourced from PubChem (CID 50943689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).