N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide

C28H41N7O3 — CID 68684402

IUPACN-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide
SMILESCCOc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CCC(=O)N2C
InChIInChI=1S/C28H41N7O3/c1-7-38-24-16-19(27(37)30-20-9-11-21(12-10-20)33(4)5)8-13-22(24)31-28-29-17-23-26(32-28)35(18(2)3)15-14-25(36)34(23)6/h8,13,16-18,20-21H,7,9-12,14-15H2,1-6H3,(H,30,37)(H,29,31,32)
InChIKeyRBOQAIDBTYGPFW-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.80
Rot. Bonds8

About N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide

N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide (PubChem CID 68684402) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide
PubChem CID68684402
Molecular FormulaC28H41N7O3
Molecular Weight523.68 g/mol
Exact Mass523.33
IUPAC NameN-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide
SMILESCCOc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CCC(=O)N2C
InChIInChI=1S/C28H41N7O3/c1-7-38-24-16-19(27(37)30-20-9-11-21(12-10-20)33(4)5)8-13-22(24)31-28-29-17-23-26(32-28)35(18(2)3)15-14-25(36)34(23)6/h8,13,16-18,20-21H,7,9-12,14-15H2,1-6H3,(H,30,37)(H,29,31,32)
InChIKeyRBOQAIDBTYGPFW-UHFFFAOYSA-N
XLogP3.80
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide?
The IUPAC name of N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide (CID 68684402) is N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide is CCOc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CCC(=O)N2C.
What is the InChIKey of N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide?
The InChIKey is RBOQAIDBTYGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-7-38-24-16-19(27(37)30-20-9-11-21(12-10-20)33(4)5)8-13-22(24)31-28-29-17-23-26(32-28)35(18(2)3)15-14-25(36)34(23)6/h8,13,16-18,20-21H,7,9-12,14-15H2,1-6H3,(H,30,37)(H,29,31,32).
What are the key properties of N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide?
N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide has a molecular weight of 523.68 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)cyclohexyl]-3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzamide is sourced from PubChem (CID 68684402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).