5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide

C21H27N7O3 — CID 44589001

IUPAC5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C21H27N7O3/c1-30-13-9-12(10-14(11-13)31-2)25-19-17(18(23)29)20-24-7-8-28(20)21(27-19)26-16-6-4-3-5-15(16)22/h7-11,15-16,25H,3-6,22H2,1-2H3,(H2,23,29)(H,26,27)/t15-,16+/m1/s1
InChIKeyDVAXQAPODFQWRX-CVEARBPZSA-N
MW425.49 g/mol
LogP2.27
Rot. Bonds7

About 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide

5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 44589001) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
PubChem CID44589001
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C21H27N7O3/c1-30-13-9-12(10-14(11-13)31-2)25-19-17(18(23)29)20-24-7-8-28(20)21(27-19)26-16-6-4-3-5-15(16)22/h7-11,15-16,25H,3-6,22H2,1-2H3,(H2,23,29)(H,26,27)/t15-,16+/m1/s1
InChIKeyDVAXQAPODFQWRX-CVEARBPZSA-N
XLogP2.27
TPSA141.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide (CID 44589001) is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide?
The InChIKey is DVAXQAPODFQWRX-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-30-13-9-12(10-14(11-13)31-2)25-19-17(18(23)29)20-24-7-8-28(20)21(27-19)26-16-6-4-3-5-15(16)22/h7-11,15-16,25H,3-6,22H2,1-2H3,(H2,23,29)(H,26,27)/t15-,16+/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide?
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 44589001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).