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

C18H20F2N6OS — CID 122542257

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3C(F)F)c2n1
InChIInChI=1S/C18H20F2N6OS/c19-16(20)11-8-28-9-14(11)24-18(27)10-7-22-26-6-5-15(25-17(10)26)23-13-4-2-1-3-12(13)21/h5-9,12-13,16H,1-4,21H2,(H,23,25)(H,24,27)/t12-,13+/m0/s1
InChIKeyTYDJAVFPAAXQBS-QWHCGFSZSA-N
MW406.46 g/mol
LogP3.66
Rot. Bonds5

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122542257) has the molecular formula C18H20F2N6OS and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122542257
Molecular FormulaC18H20F2N6OS
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3C(F)F)c2n1
InChIInChI=1S/C18H20F2N6OS/c19-16(20)11-8-28-9-14(11)24-18(27)10-7-22-26-6-5-15(25-17(10)26)23-13-4-2-1-3-12(13)21/h5-9,12-13,16H,1-4,21H2,(H,23,25)(H,24,27)/t12-,13+/m0/s1
InChIKeyTYDJAVFPAAXQBS-QWHCGFSZSA-N
XLogP3.66
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.66
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-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122542257) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N[C@H]1CCCC[C@H]1Nc1ccn2ncc(C(=O)Nc3cscc3C(F)F)c2n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TYDJAVFPAAXQBS-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H20F2N6OS/c19-16(20)11-8-28-9-14(11)24-18(27)10-7-22-26-6-5-15(25-17(10)26)23-13-4-2-1-3-12(13)21/h5-9,12-13,16H,1-4,21H2,(H,23,25)(H,24,27)/t12-,13+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.66, 5 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-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).