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

C17H19BrN6OS — CID 122542249

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3Br)c2n1
InChIInChI=1S/C17H19BrN6OS/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
InChIKeyGRYRAJOEDQMSFE-QWHCGFSZSA-N
MW435.35 g/mol
LogP3.49
Rot. Bonds4

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122542249) has the molecular formula C17H19BrN6OS and a molecular weight of 435.35 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122542249
Molecular FormulaC17H19BrN6OS
Molecular Weight435.35 g/mol
Exact Mass434.05
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3Br)c2n1
InChIInChI=1S/C17H19BrN6OS/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
InChIKeyGRYRAJOEDQMSFE-QWHCGFSZSA-N
XLogP3.49
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122542249) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is N[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3Br)c2n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GRYRAJOEDQMSFE-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19BrN6OS/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-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 435.35 g/mol, XLogP of 3.49, 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-bromothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122542249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).