1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one

C30H34Cl2N8O3 — CID 146522443

IUPAC1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one
SMILESCC(=O)N1CC2(CNC(=O)C(C)CCCC(n3cnc(-c4cc(Cl)ccc4N(N)/C=C(\N)Cl)cc3=O)c3cc2ccn3)C1
InChIInChI=1S/C30H34Cl2N8O3/c1-18-4-3-5-26(24-10-20(8-9-35-24)30(14-36-29(18)43)15-38(16-30)19(2)41)39-17-37-23(12-28(39)42)22-11-21(31)6-7-25(22)40(34)13-27(32)33/h6-13,17-18,26H,3-5,14-16,33-34H2,1-2H3,(H,36,43)/b27-13-
InChIKeyLUOBBMIVKPSJHW-WKIKZPBSSA-N
MW625.56 g/mol
LogP3.26
Rot. Bonds4

About 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one

1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one (PubChem CID 146522443) has the molecular formula C30H34Cl2N8O3 and a molecular weight of 625.56 g/mol. Its IUPAC name is 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one.

Molecular Properties

Compound Name1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one
PubChem CID146522443
Molecular FormulaC30H34Cl2N8O3
Molecular Weight625.56 g/mol
Exact Mass624.21
IUPAC Name1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one
SMILESCC(=O)N1CC2(CNC(=O)C(C)CCCC(n3cnc(-c4cc(Cl)ccc4N(N)/C=C(\N)Cl)cc3=O)c3cc2ccn3)C1
InChIInChI=1S/C30H34Cl2N8O3/c1-18-4-3-5-26(24-10-20(8-9-35-24)30(14-36-29(18)43)15-38(16-30)19(2)41)39-17-37-23(12-28(39)42)22-11-21(31)6-7-25(22)40(34)13-27(32)33/h6-13,17-18,26H,3-5,14-16,33-34H2,1-2H3,(H,36,43)/b27-13-
InChIKeyLUOBBMIVKPSJHW-WKIKZPBSSA-N
XLogP3.26
TPSA152.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.56
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one?
The IUPAC name of 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one (CID 146522443) is 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one.
What is the SMILES notation for 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one?
The canonical SMILES for 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one is CC(=O)N1CC2(CNC(=O)C(C)CCCC(n3cnc(-c4cc(Cl)ccc4N(N)/C=C(\N)Cl)cc3=O)c3cc2ccn3)C1.
What is the InChIKey of 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one?
The InChIKey is LUOBBMIVKPSJHW-WKIKZPBSSA-N. The full InChI is InChI=1S/C30H34Cl2N8O3/c1-18-4-3-5-26(24-10-20(8-9-35-24)30(14-36-29(18)43)15-38(16-30)19(2)41)39-17-37-23(12-28(39)42)22-11-21(31)6-7-25(22)40(34)13-27(32)33/h6-13,17-18,26H,3-5,14-16,33-34H2,1-2H3,(H,36,43)/b27-13-.
What are the key properties of 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one?
1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one has a molecular weight of 625.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one is sourced from PubChem (CID 146522443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).