(2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol

C24H28N6OS — CID 171347216

IUPAC(2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(Nc2ccc(-c3cccs3)nc2)n2ncc(C3CCCC3)c2n1
InChIInChI=1S/C24H28N6OS/c1-2-17(15-31)27-22-12-23(28-18-9-10-20(25-13-18)21-8-5-11-32-21)30-24(29-22)19(14-26-30)16-6-3-4-7-16/h5,8-14,16-17,28,31H,2-4,6-7,15H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyTUSYKYPHPWUWMI-KRWDZBQOSA-N
MW448.60 g/mol
LogP5.44
Rot. Bonds8

About (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol

(2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 171347216) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID171347216
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name(2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(Nc2ccc(-c3cccs3)nc2)n2ncc(C3CCCC3)c2n1
InChIInChI=1S/C24H28N6OS/c1-2-17(15-31)27-22-12-23(28-18-9-10-20(25-13-18)21-8-5-11-32-21)30-24(29-22)19(14-26-30)16-6-3-4-7-16/h5,8-14,16-17,28,31H,2-4,6-7,15H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyTUSYKYPHPWUWMI-KRWDZBQOSA-N
XLogP5.44
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol with MolForge

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Related Compounds

US10100058, Example 229
CID 134539886
US10100058, Example 315
CID 134540047
US10100058, Example 316
CID 134540172
5-(Piperidin-3-yl)-3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224363
5-(Piperidin-3-yl)-3-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224365
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
1-propan-2-yl-N-pyrimidin-5-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 137634456
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
3-[(11-Methyl-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]propan-1-ol
CID 16668166
1-(propan-2-yl)-N-(pyridin-3-yl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 40103367
2-[5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol
CID 44444348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol (CID 171347216) is (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1cc(Nc2ccc(-c3cccs3)nc2)n2ncc(C3CCCC3)c2n1.
What is the InChIKey of (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is TUSYKYPHPWUWMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-2-17(15-31)27-22-12-23(28-18-9-10-20(25-13-18)21-8-5-11-32-21)30-24(29-22)19(14-26-30)16-6-3-4-7-16/h5,8-14,16-17,28,31H,2-4,6-7,15H2,1H3,(H,27,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
(2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 448.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-cyclopentyl-7-[(6-thiophen-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 171347216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).