9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C20H27N9O — CID 134788757

IUPAC9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27N9O/c1-26-13-17(30)29(15-3-6-21-11-15)12-16-18(26)24-14-25-19(16)27-7-9-28(10-8-27)20-22-4-2-5-23-20/h2,4-5,14-15,21H,3,6-13H2,1H3
InChIKeyJZNGYBDHWRZWPG-UHFFFAOYSA-N
MW409.50 g/mol
LogP-0.27
Rot. Bonds3

About 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788757) has the molecular formula C20H27N9O and a molecular weight of 409.50 g/mol. Its IUPAC name is 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788757
Molecular FormulaC20H27N9O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27N9O/c1-26-13-17(30)29(15-3-6-21-11-15)12-16-18(26)24-14-25-19(16)27-7-9-28(10-8-27)20-22-4-2-5-23-20/h2,4-5,14-15,21H,3,6-13H2,1H3
InChIKeyJZNGYBDHWRZWPG-UHFFFAOYSA-N
XLogP-0.27
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788757) is 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1.
What is the InChIKey of 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is JZNGYBDHWRZWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O/c1-26-13-17(30)29(15-3-6-21-11-15)12-16-18(26)24-14-25-19(16)27-7-9-28(10-8-27)20-22-4-2-5-23-20/h2,4-5,14-15,21H,3,6-13H2,1H3.
What are the key properties of 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 409.50 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).