(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'}

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

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Launch Full Analysis

Related Compounds

[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]methanol
CID 50943288
(S)-1-(5-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-fluoropyrimidin-2-yl)thiophen-2yl)ethanol
CID 58169323
(R)-1-(5-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-fluoropyrimidin-2-yl)thiophen-2-yl)ethanol
CID 58169431
racemic 1-(5-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-fluoropyrimidin-2-yl)thiophen-2-yl)ethanol
CID 58169468
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethylthiophen-2-yl)-5-fluoropyrimidin-4-amine
CID 90243451
2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol
CID 123969405
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-4-amine;formaldehyde
CID 144136505
2-(2-(5-(Trifluoromethyl)-1h-pyrazol-3-yl)pyrimidin-5-yl)-1-(5-hexylthiophen-2-yl)ethanol
CID 144731330
[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methanol
CID 50943218
[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]methanol
CID 50943372
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-(2-thienyl)pyrimidin-4-amine
CID 50943375
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]ethanone
CID 50943530

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).