8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C26H32ClN7O3 — CID 66830096

IUPAC8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCNC(=O)N1CCc2cc(OC)c(N(C)c3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)cc2CC1
InChIInChI=1S/C26H32ClN7O3/c1-29-26(36)34-8-6-14-11-19(20(37-3)12-15(14)7-9-34)33(2)25-30-13-18(27)24(32-25)31-22-17-5-4-16(10-17)21(22)23(28)35/h4-5,11-13,16-17,21-22H,6-10H2,1-3H3,(H2,28,35)(H,29,36)(H,30,31,32)
InChIKeyZZNSMOVKAKWVRC-UHFFFAOYSA-N
MW526.04 g/mol
LogP2.73
Rot. Bonds6

About 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 66830096) has the molecular formula C26H32ClN7O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound Name8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID66830096
Molecular FormulaC26H32ClN7O3
Molecular Weight526.04 g/mol
Exact Mass525.23
IUPAC Name8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCNC(=O)N1CCc2cc(OC)c(N(C)c3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)cc2CC1
InChIInChI=1S/C26H32ClN7O3/c1-29-26(36)34-8-6-14-11-19(20(37-3)12-15(14)7-9-34)33(2)25-30-13-18(27)24(32-25)31-22-17-5-4-16(10-17)21(22)23(28)35/h4-5,11-13,16-17,21-22H,6-10H2,1-3H3,(H2,28,35)(H,29,36)(H,30,31,32)
InChIKeyZZNSMOVKAKWVRC-UHFFFAOYSA-N
XLogP2.73
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 66830096) is 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is CNC(=O)N1CCc2cc(OC)c(N(C)c3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)cc2CC1.
What is the InChIKey of 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is ZZNSMOVKAKWVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3/c1-29-26(36)34-8-6-14-11-19(20(37-3)12-15(14)7-9-34)33(2)25-30-13-18(27)24(32-25)31-22-17-5-4-16(10-17)21(22)23(28)35/h4-5,11-13,16-17,21-22H,6-10H2,1-3H3,(H2,28,35)(H,29,36)(H,30,31,32).
What are the key properties of 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl)amino]-5-chloropyrimidin-2-yl]-methylamino]-7-methoxy-N-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 66830096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).