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

C21H29N9O — CID 134789963

IUPAC9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29N9O/c1-27-14-18(31)30(16-4-2-5-22-12-16)13-17-19(27)25-15-26-20(17)28-8-10-29(11-9-28)21-23-6-3-7-24-21/h3,6-7,15-16,22H,2,4-5,8-14H2,1H3
InChIKeyLTZBYIYWXLARKE-UHFFFAOYSA-N
MW423.53 g/mol
LogP0.12
Rot. Bonds3

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

9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789963) has the molecular formula C21H29N9O and a molecular weight of 423.53 g/mol. Its IUPAC name is 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789963
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29N9O/c1-27-14-18(31)30(16-4-2-5-22-12-16)13-17-19(27)25-15-26-20(17)28-8-10-29(11-9-28)21-23-6-3-7-24-21/h3,6-7,15-16,22H,2,4-5,8-14H2,1H3
InChIKeyLTZBYIYWXLARKE-UHFFFAOYSA-N
XLogP0.12
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789963) is 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1.
What is the InChIKey of 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is LTZBYIYWXLARKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O/c1-27-14-18(31)30(16-4-2-5-22-12-16)13-17-19(27)25-15-26-20(17)28-8-10-29(11-9-28)21-23-6-3-7-24-21/h3,6-7,15-16,22H,2,4-5,8-14H2,1H3.
What are the key properties of 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 423.53 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-piperidin-3-yl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).