tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate

C28H32ClN7O4 — CID 21072692

IUPACtert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2cnc(N3CCCN(C(=O)OC(C)(C)C)CC3)cn2)nc1
InChIInChI=1S/C28H32ClN7O4/c1-18-6-9-23(31-15-18)34-25(37)20-14-19(29)7-8-21(20)33-26(38)22-16-32-24(17-30-22)35-10-5-11-36(13-12-35)27(39)40-28(2,3)4/h6-9,14-17H,5,10-13H2,1-4H3,(H,33,38)(H,31,34,37)
InChIKeyRUKUBHJSDGRWPE-UHFFFAOYSA-N
MW566.06 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate (PubChem CID 21072692) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate
PubChem CID21072692
Molecular FormulaC28H32ClN7O4
Molecular Weight566.06 g/mol
Exact Mass565.22
IUPAC Nametert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2cnc(N3CCCN(C(=O)OC(C)(C)C)CC3)cn2)nc1
InChIInChI=1S/C28H32ClN7O4/c1-18-6-9-23(31-15-18)34-25(37)20-14-19(29)7-8-21(20)33-26(38)22-16-32-24(17-30-22)35-10-5-11-36(13-12-35)27(39)40-28(2,3)4/h6-9,14-17H,5,10-13H2,1-4H3,(H,33,38)(H,31,34,37)
InChIKeyRUKUBHJSDGRWPE-UHFFFAOYSA-N
XLogP4.79
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-5-(4-methyl-1,4-diazepan-1-yl)pyrazine-2-carboxamide
CID 21072746
tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 21075308
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-5-(1,4-diazepan-1-yl)pyrazine-2-carboxamide
CID 58780359
tert-butyl 4-[(1E,3Z)-1,4-diamino-5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylanilino]-5-oxopenta-1,3-dienyl]-1,4-diazepane-1-carboxylate
CID 142112034
3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
CID 58780361
tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
CID 21072716
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
4-(2,4-dichlorophenyl)-N-(5-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 159848702
N-(2,4-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278402
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]-5-(1,4-diazepan-1-yl)pyrazine-2-carboxamide;hydrochloride
CID 21072733
N-(5-chloro-2-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate (CID 21072692) is tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate is Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2cnc(N3CCCN(C(=O)OC(C)(C)C)CC3)cn2)nc1.
What is the InChIKey of tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is RUKUBHJSDGRWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-18-6-9-23(31-15-18)34-25(37)20-14-19(29)7-8-21(20)33-26(38)22-16-32-24(17-30-22)35-10-5-11-36(13-12-35)27(39)40-28(2,3)4/h6-9,14-17H,5,10-13H2,1-4H3,(H,33,38)(H,31,34,37).
What are the key properties of tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 566.06 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 21072692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).