2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C21H28N6O — CID 138662714

IUPAC2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCC1NC(=O)c2c(Nc3cccc(C)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C21H28N6O/c1-3-15-18-17(20(28)24-15)19(23-13-8-6-7-12(2)11-13)27-21(26-18)25-16-10-5-4-9-14(16)22/h6-8,11,14-16H,3-5,9-10,22H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyCBLKJMZDZJOJLR-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.40
Rot. Bonds5

About 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 138662714) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID138662714
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCC1NC(=O)c2c(Nc3cccc(C)c3)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C21H28N6O/c1-3-15-18-17(20(28)24-15)19(23-13-8-6-7-12(2)11-13)27-21(26-18)25-16-10-5-4-9-14(16)22/h6-8,11,14-16H,3-5,9-10,22H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyCBLKJMZDZJOJLR-UHFFFAOYSA-N
XLogP3.40
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 138662714) is 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CCC1NC(=O)c2c(Nc3cccc(C)c3)nc(NC3CCCCC3N)nc21.
What is the InChIKey of 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is CBLKJMZDZJOJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-15-18-17(20(28)24-15)19(23-13-8-6-7-12(2)11-13)27-21(26-18)25-16-10-5-4-9-14(16)22/h6-8,11,14-16H,3-5,9-10,22H2,1-2H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 380.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 138662714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).