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

C18H19N7OS — CID 122542276

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1sccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12
InChIInChI=1S/C18H19N7OS/c19-9-15-14(6-8-27-15)23-18(26)11-10-21-25-7-5-16(24-17(11)25)22-13-4-2-1-3-12(13)20/h5-8,10,12-13H,1-4,20H2,(H,22,24)(H,23,26)/t12-,13+/m0/s1
InChIKeyXCIXTBMOWNUEJZ-QWHCGFSZSA-N
MW381.47 g/mol
LogP2.60
Rot. Bonds4

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122542276) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122542276
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1sccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12
InChIInChI=1S/C18H19N7OS/c19-9-15-14(6-8-27-15)23-18(26)11-10-21-25-7-5-16(24-17(11)25)22-13-4-2-1-3-12(13)20/h5-8,10,12-13H,1-4,20H2,(H,22,24)(H,23,26)/t12-,13+/m0/s1
InChIKeyXCIXTBMOWNUEJZ-QWHCGFSZSA-N
XLogP2.60
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122542276) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#Cc1sccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XCIXTBMOWNUEJZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19N7OS/c19-9-15-14(6-8-27-15)23-18(26)11-10-21-25-7-5-16(24-17(11)25)22-13-4-2-1-3-12(13)20/h5-8,10,12-13H,1-4,20H2,(H,22,24)(H,23,26)/t12-,13+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 381.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(2-cyanothiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122542276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).