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

C20H21N5O2S — CID 58169360

IUPAC1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol
SMILESC#Cc1cnc(-c2ccc(C(O)CCOC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N5O2S/c1-3-12-11-21-20(17-7-6-16(28-17)15(26)8-9-27-2)23-19(12)22-18-10-14(24-25-18)13-4-5-13/h1,6-7,10-11,13,15,26H,4-5,8-9H2,2H3,(H2,21,22,23,24,25)
InChIKeyCXBKRTQFDJRCDF-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.60
Rot. Bonds8

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

1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol (PubChem CID 58169360) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol
PubChem CID58169360
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol
SMILESC#Cc1cnc(-c2ccc(C(O)CCOC)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C20H21N5O2S/c1-3-12-11-21-20(17-7-6-16(28-17)15(26)8-9-27-2)23-19(12)22-18-10-14(24-25-18)13-4-5-13/h1,6-7,10-11,13,15,26H,4-5,8-9H2,2H3,(H2,21,22,23,24,25)
InChIKeyCXBKRTQFDJRCDF-UHFFFAOYSA-N
XLogP3.60
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]thiophen-2-yl]ethanol
CID 123969405
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
(R)-1-(5-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-chloropyrimidin-2-yl)thiophen-2-yl)ethanol
CID 50943608
(1S)-1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethanol
CID 50943610
N-tert-butyl-5-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-(hydroxymethyl)pyrimidin-2-yl)thiophene-2-sulfonamide
CID 50943613
2-(5-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-ethynylpyrimidin-2-yl)thiophen-2-yl)propan-2-ol
CID 50943689

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]-3-methoxypropan-1-ol?
The IUPAC name of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol (CID 58169360) is 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol.
What is the SMILES notation for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol?
The canonical SMILES for 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol is C#Cc1cnc(-c2ccc(C(O)CCOC)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]-3-methoxypropan-1-ol?
The InChIKey is CXBKRTQFDJRCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-12-11-21-20(17-7-6-16(28-17)15(26)8-9-27-2)23-19(12)22-18-10-14(24-25-18)13-4-5-13/h1,6-7,10-11,13,15,26H,4-5,8-9H2,2H3,(H2,21,22,23,24,25).
What are the key properties of 1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol?
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol has a molecular weight of 395.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3-methoxypropan-1-ol is sourced from PubChem (CID 58169360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).