5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide

C27H31N7O2 — CID 131954264

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3ccnc3c2C(N)=O)ccc1-c1cccc(C)c1
InChIInChI=1S/C27H31N7O2/c1-16-6-5-7-17(14-16)19-11-10-18(15-22(19)36-2)31-25-23(24(29)35)26-30-12-13-34(26)27(33-25)32-21-9-4-3-8-20(21)28/h5-7,10-15,20-21,31H,3-4,8-9,28H2,1-2H3,(H2,29,35)(H,32,33)/t20-,21+/m0/s1
InChIKeyJYBPOJMQEGWHEX-LEWJYISDSA-N
MW485.59 g/mol
LogP4.24
Rot. Bonds7

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 131954264) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
PubChem CID131954264
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3ccnc3c2C(N)=O)ccc1-c1cccc(C)c1
InChIInChI=1S/C27H31N7O2/c1-16-6-5-7-17(14-16)19-11-10-18(15-22(19)36-2)31-25-23(24(29)35)26-30-12-13-34(26)27(33-25)32-21-9-4-3-8-20(21)28/h5-7,10-15,20-21,31H,3-4,8-9,28H2,1-2H3,(H2,29,35)(H,32,33)/t20-,21+/m0/s1
InChIKeyJYBPOJMQEGWHEX-LEWJYISDSA-N
XLogP4.24
TPSA132.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 131954264) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3ccnc3c2C(N)=O)ccc1-c1cccc(C)c1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
The InChIKey is JYBPOJMQEGWHEX-LEWJYISDSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-16-6-5-7-17(14-16)19-11-10-18(15-22(19)36-2)31-25-23(24(29)35)26-30-12-13-34(26)27(33-25)32-21-9-4-3-8-20(21)28/h5-7,10-15,20-21,31H,3-4,8-9,28H2,1-2H3,(H2,29,35)(H,32,33)/t20-,21+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-7-[3-methoxy-4-(3-methylphenyl)anilino]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 131954264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).