14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

C30H28Cl3N7O2 — CID 135192319

IUPAC14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cccc(c2)-c2c(Cl)cncc2NC1=O
InChIInChI=1S/C30H28Cl3N7O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)29-22(32)13-36-14-24(29)38-30(17)42)39-16-37-23(12-28(39)41)21-11-20(31)8-9-26(21)40(35)15-27(33)34/h3,5-6,8-17,25H,2,4,7,34-35H2,1H3,(H,38,42)/b27-15-
InChIKeyWZLRAKCZEANHQO-DICXZTSXSA-N
MW624.96 g/mol
LogP6.30
Rot. Bonds4

About 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 135192319) has the molecular formula C30H28Cl3N7O2 and a molecular weight of 624.96 g/mol. Its IUPAC name is 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

Compound Name14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
PubChem CID135192319
Molecular FormulaC30H28Cl3N7O2
Molecular Weight624.96 g/mol
Exact Mass623.14
IUPAC Name14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cccc(c2)-c2c(Cl)cncc2NC1=O
InChIInChI=1S/C30H28Cl3N7O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)29-22(32)13-36-14-24(29)38-30(17)42)39-16-37-23(12-28(39)41)21-11-20(31)8-9-26(21)40(35)15-27(33)34/h3,5-6,8-17,25H,2,4,7,34-35H2,1H3,(H,38,42)/b27-15-
InChIKeyWZLRAKCZEANHQO-DICXZTSXSA-N
XLogP6.30
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The IUPAC name of 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 135192319) is 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.
What is the SMILES notation for 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The canonical SMILES for 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cccc(c2)-c2c(Cl)cncc2NC1=O.
What is the InChIKey of 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The InChIKey is WZLRAKCZEANHQO-DICXZTSXSA-N. The full InChI is InChI=1S/C30H28Cl3N7O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)29-22(32)13-36-14-24(29)38-30(17)42)39-16-37-23(12-28(39)41)21-11-20(31)8-9-26(21)40(35)15-27(33)34/h3,5-6,8-17,25H,2,4,7,34-35H2,1H3,(H,38,42)/b27-15-.
What are the key properties of 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 624.96 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 135192319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).