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

C19H19N5OS — CID 58169397

IUPAC(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol
SMILESC#Cc1cnc(-c2ccc([C@@H](O)CC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C19H19N5OS/c1-3-11-10-20-19(16-8-7-15(26-16)14(25)4-2)22-18(11)21-17-9-13(23-24-17)12-5-6-12/h1,7-10,12,14,25H,4-6H2,2H3,(H2,20,21,22,23,24)/t14-/m0/s1
InChIKeyQKPDOWOQSJDPQI-AWEZNQCLSA-N
MW365.46 g/mol
LogP3.97
Rot. Bonds6

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

(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol (PubChem CID 58169397) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol
PubChem CID58169397
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol
SMILESC#Cc1cnc(-c2ccc([C@@H](O)CC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C19H19N5OS/c1-3-11-10-20-19(16-8-7-15(26-16)14(25)4-2)22-18(11)21-17-9-13(23-24-17)12-5-6-12/h1,7-10,12,14,25H,4-6H2,2H3,(H2,20,21,22,23,24)/t14-/m0/s1
InChIKeyQKPDOWOQSJDPQI-AWEZNQCLSA-N
XLogP3.97
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.97
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 (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol?
The IUPAC name of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol (CID 58169397) is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol is C#Cc1cnc(-c2ccc([C@@H](O)CC)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol?
The InChIKey is QKPDOWOQSJDPQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-3-11-10-20-19(16-8-7-15(26-16)14(25)4-2)22-18(11)21-17-9-13(23-24-17)12-5-6-12/h1,7-10,12,14,25H,4-6H2,2H3,(H2,20,21,22,23,24)/t14-/m0/s1.
What are the key properties of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol?
(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol has a molecular weight of 365.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]propan-1-ol is sourced from PubChem (CID 58169397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).