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

C18H17N5OS — CID 58169210

IUPAC(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol
SMILESC#Cc1cnc(-c2ccc([C@H](C)O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H17N5OS/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/h1,6-10,12,24H,4-5H2,2H3,(H2,19,20,21,22,23)/t10-/m0/s1
InChIKeyXGERRCPVUHOGED-JTQLQIEISA-N
MW351.44 g/mol
LogP3.58
Rot. Bonds5

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

(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol (PubChem CID 58169210) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol
PubChem CID58169210
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol
SMILESC#Cc1cnc(-c2ccc([C@H](C)O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H17N5OS/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/h1,6-10,12,24H,4-5H2,2H3,(H2,19,20,21,22,23)/t10-/m0/s1
InChIKeyXGERRCPVUHOGED-JTQLQIEISA-N
XLogP3.58
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.58
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]ethanol?
The IUPAC name of (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol (CID 58169210) is (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol is C#Cc1cnc(-c2ccc([C@H](C)O)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]ethanol?
The InChIKey is XGERRCPVUHOGED-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N5OS/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/h1,6-10,12,24H,4-5H2,2H3,(H2,19,20,21,22,23)/t10-/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]ethanol?
(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanol has a molecular weight of 351.44 g/mol, XLogP of 3.58, 5 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]ethanol is sourced from PubChem (CID 58169210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).