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

C18H14N6S — CID 50943534

IUPAC2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile
SMILESC#Cc1cnc(-c2ccc(CC#N)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H14N6S/c1-2-11-10-20-18(15-6-5-13(25-15)7-8-19)22-17(11)21-16-9-14(23-24-16)12-3-4-12/h1,5-6,9-10,12H,3-4,7H2,(H2,20,21,22,23,24)
InChIKeyLSHWMQRCHQNZFV-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.60
Rot. Bonds5

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

2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile (PubChem CID 50943534) has the molecular formula C18H14N6S and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile
PubChem CID50943534
Molecular FormulaC18H14N6S
Molecular Weight346.42 g/mol
Exact Mass346.10
IUPAC Name2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile
SMILESC#Cc1cnc(-c2ccc(CC#N)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H14N6S/c1-2-11-10-20-18(15-6-5-13(25-15)7-8-19)22-17(11)21-16-9-14(23-24-16)12-3-4-12/h1,5-6,9-10,12H,3-4,7H2,(H2,20,21,22,23,24)
InChIKeyLSHWMQRCHQNZFV-UHFFFAOYSA-N
XLogP3.60
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.60
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 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile?
The IUPAC name of 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile (CID 50943534) is 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile is C#Cc1cnc(-c2ccc(CC#N)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]acetonitrile?
The InChIKey is LSHWMQRCHQNZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6S/c1-2-11-10-20-18(15-6-5-13(25-15)7-8-19)22-17(11)21-16-9-14(23-24-16)12-3-4-12/h1,5-6,9-10,12H,3-4,7H2,(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]acetonitrile?
2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile has a molecular weight of 346.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 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]acetonitrile is sourced from PubChem (CID 50943534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).