tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C29H36N8O4 — CID 91606260

IUPACtert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)NC3CCCCn4c3nc(-c3ccncn3)cc4=O)cn2)CC1
InChIInChI=1S/C29H36N8O4/c1-29(2,3)41-28(40)36-13-6-12-35(15-16-36)24-9-8-20(18-31-24)27(39)34-22-7-4-5-14-37-25(38)17-23(33-26(22)37)21-10-11-30-19-32-21/h8-11,17-19,22H,4-7,12-16H2,1-3H3,(H,34,39)
InChIKeyFVQZOSPUNGAUDN-UHFFFAOYSA-N
MW560.66 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 91606260) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID91606260
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Nametert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)NC3CCCCn4c3nc(-c3ccncn3)cc4=O)cn2)CC1
InChIInChI=1S/C29H36N8O4/c1-29(2,3)41-28(40)36-13-6-12-35(15-16-36)24-9-8-20(18-31-24)27(39)34-22-7-4-5-14-37-25(38)17-23(33-26(22)37)21-10-11-30-19-32-21/h8-11,17-19,22H,4-7,12-16H2,1-3H3,(H,34,39)
InChIKeyFVQZOSPUNGAUDN-UHFFFAOYSA-N
XLogP3.20
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24987178
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44600833
5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide
CID 91177490
2-fluoro-N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)pyridine-3-carboxamide
CID 69022598
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24989770
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 91606260) is tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)NC3CCCCn4c3nc(-c3ccncn3)cc4=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FVQZOSPUNGAUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-29(2,3)41-28(40)36-13-6-12-35(15-16-36)24-9-8-20(18-31-24)27(39)34-22-7-4-5-14-37-25(38)17-23(33-26(22)37)21-10-11-30-19-32-21/h8-11,17-19,22H,4-7,12-16H2,1-3H3,(H,34,39).
What are the key properties of tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91606260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).