4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C17H27N7O — CID 134789329

IUPAC4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCC(N)CC1
InChIInChI=1S/C17H27N7O/c1-22-10-15(25)24(13-2-5-19-8-13)9-14-16(22)20-11-21-17(14)23-6-3-12(18)4-7-23/h11-13,19H,2-10,18H2,1H3
InChIKeyRKPLNKZPBJVCQN-UHFFFAOYSA-N
MW345.45 g/mol
LogP-0.46
Rot. Bonds2

About 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789329) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789329
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCC(N)CC1
InChIInChI=1S/C17H27N7O/c1-22-10-15(25)24(13-2-5-19-8-13)9-14-16(22)20-11-21-17(14)23-6-3-12(18)4-7-23/h11-13,19H,2-10,18H2,1H3
InChIKeyRKPLNKZPBJVCQN-UHFFFAOYSA-N
XLogP-0.46
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,2-Dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740616
4-(Cyclobutylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740611
6-Cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740612
4-(Cyclopentylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740613
4-(Cyclobutylamino)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740614
6-(Azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740615
6-(Azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789835
6-(Azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788334
4-(Cycloheptylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788344
4-(2,5-Dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788851
6-(Azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789371
6-(Azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791104

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789329) is 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCC(N)CC1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is RKPLNKZPBJVCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-22-10-15(25)24(13-2-5-19-8-13)9-14-16(22)20-11-21-17(14)23-6-3-12(18)4-7-23/h11-13,19H,2-10,18H2,1H3.
What are the key properties of 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 345.45 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).