5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H19ClN6OS — CID 122542159

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3Cl)c2n1
InChIInChI=1S/C17H19ClN6OS/c18-11-8-26-9-14(11)22-17(25)10-7-20-24-6-5-15(23-16(10)24)21-13-4-2-1-3-12(13)19/h5-9,12-13H,1-4,19H2,(H,21,23)(H,22,25)/t12-,13+/m0/s1
InChIKeyQTENVVOCBUWHPJ-QWHCGFSZSA-N
MW390.90 g/mol
LogP3.38
Rot. Bonds4

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122542159) has the molecular formula C17H19ClN6OS and a molecular weight of 390.90 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122542159
Molecular FormulaC17H19ClN6OS
Molecular Weight390.90 g/mol
Exact Mass390.10
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3Cl)c2n1
InChIInChI=1S/C17H19ClN6OS/c18-11-8-26-9-14(11)22-17(25)10-7-20-24-6-5-15(23-16(10)24)21-13-4-2-1-3-12(13)19/h5-9,12-13H,1-4,19H2,(H,21,23)(H,22,25)/t12-,13+/m0/s1
InChIKeyQTENVVOCBUWHPJ-QWHCGFSZSA-N
XLogP3.38
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 122542257
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CID 122516527
US10329294, Example 135
CID 122516677
US10329294, Example 118
CID 122542057
US10329294, Example 121
CID 122542162
US10329294, Example 143
CID 122542209
US10329294, Example 144
CID 122542210
US10329294, Example 154
CID 122542291
US10329294, Example 155
CID 134263081
US10329294, Example 170
CID 134263237
US10329294, Example 76
CID 122542249
US10329294, Example 116
CID 122542251

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122542159) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is N[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3Cl)c2n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QTENVVOCBUWHPJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19ClN6OS/c18-11-8-26-9-14(11)22-17(25)10-7-20-24-6-5-15(23-16(10)24)21-13-4-2-1-3-12(13)19/h5-9,12-13H,1-4,19H2,(H,21,23)(H,22,25)/t12-,13+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 390.90 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-chlorothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122542159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).