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

C18H15N5OS — CID 50943530

IUPAC1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone
SMILESC#Cc1cnc(-c2ccc(C(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H15N5OS/c1-3-11-9-19-18(15-7-6-14(25-15)10(2)24)21-17(11)20-16-8-13(22-23-16)12-4-5-12/h1,6-9,12H,4-5H2,2H3,(H2,19,20,21,22,23)
InChIKeySVHSKWRVNDTEGC-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.73
Rot. Bonds5

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

1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone (PubChem CID 50943530) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone
PubChem CID50943530
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone
SMILESC#Cc1cnc(-c2ccc(C(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H15N5OS/c1-3-11-9-19-18(15-7-6-14(25-15)10(2)24)21-17(11)20-16-8-13(22-23-16)12-4-5-12/h1,6-9,12H,4-5H2,2H3,(H2,19,20,21,22,23)
InChIKeySVHSKWRVNDTEGC-UHFFFAOYSA-N
XLogP3.73
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
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 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone (CID 50943530) is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone is C#Cc1cnc(-c2ccc(C(C)=O)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone?
The InChIKey is SVHSKWRVNDTEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-3-11-9-19-18(15-7-6-14(25-15)10(2)24)21-17(11)20-16-8-13(22-23-16)12-4-5-12/h1,6-9,12H,4-5H2,2H3,(H2,19,20,21,22,23).
What are the key properties of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone?
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone has a molecular weight of 349.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 50943530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).