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

C22H31N9O — CID 134789886

IUPAC6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N9O/c1-28-15-19(32)31(17-4-2-6-23-9-5-17)14-18-20(28)26-16-27-21(18)29-10-12-30(13-11-29)22-24-7-3-8-25-22/h3,7-8,16-17,23H,2,4-6,9-15H2,1H3
InChIKeySYZMWRGIHSRHHO-UHFFFAOYSA-N
MW437.55 g/mol
LogP0.51
Rot. Bonds3

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

6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789886) has the molecular formula C22H31N9O and a molecular weight of 437.55 g/mol. Its IUPAC name is 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789886
Molecular FormulaC22H31N9O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Name6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N9O/c1-28-15-19(32)31(17-4-2-6-23-9-5-17)14-18-20(28)26-16-27-21(18)29-10-12-30(13-11-29)22-24-7-3-8-25-22/h3,7-8,16-17,23H,2,4-6,9-15H2,1H3
InChIKeySYZMWRGIHSRHHO-UHFFFAOYSA-N
XLogP0.51
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789886) is 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1.
What is the InChIKey of 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is SYZMWRGIHSRHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O/c1-28-15-19(32)31(17-4-2-6-23-9-5-17)14-18-20(28)26-16-27-21(18)29-10-12-30(13-11-29)22-24-7-3-8-25-22/h3,7-8,16-17,23H,2,4-6,9-15H2,1H3.
What are the key properties of 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 437.55 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).