2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide

C21H22FN7OS — CID 71626963

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCn1nc(NC(=O)c2csc3cnc(N[C@@H]4CCCC[C@@H]4N)nc23)c2ccc(F)cc21
InChIInChI=1S/C21H22FN7OS/c1-29-16-8-11(22)6-7-12(16)19(28-29)27-20(30)13-10-31-17-9-24-21(26-18(13)17)25-15-5-3-2-4-14(15)23/h6-10,14-15H,2-5,23H2,1H3,(H,24,25,26)(H,27,28,30)/t14-,15+/m0/s1
InChIKeyVDANGOCJCRVSKS-LSDHHAIUSA-N
MW439.52 g/mol
LogP3.65
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71626963) has the molecular formula C21H22FN7OS and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71626963
Molecular FormulaC21H22FN7OS
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCn1nc(NC(=O)c2csc3cnc(N[C@@H]4CCCC[C@@H]4N)nc23)c2ccc(F)cc21
InChIInChI=1S/C21H22FN7OS/c1-29-16-8-11(22)6-7-12(16)19(28-29)27-20(30)13-10-31-17-9-24-21(26-18(13)17)25-15-5-3-2-4-14(15)23/h6-10,14-15H,2-5,23H2,1H3,(H,24,25,26)(H,27,28,30)/t14-,15+/m0/s1
InChIKeyVDANGOCJCRVSKS-LSDHHAIUSA-N
XLogP3.65
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide (CID 71626963) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide is Cn1nc(NC(=O)c2csc3cnc(N[C@@H]4CCCC[C@@H]4N)nc23)c2ccc(F)cc21.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is VDANGOCJCRVSKS-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H22FN7OS/c1-29-16-8-11(22)6-7-12(16)19(28-29)27-20(30)13-10-31-17-9-24-21(26-18(13)17)25-15-5-3-2-4-14(15)23/h6-10,14-15H,2-5,23H2,1H3,(H,24,25,26)(H,27,28,30)/t14-,15+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(6-fluoro-1-methylindazol-3-yl)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71626963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).