14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C30H28Cl2F2N8O2 — CID 144897720

IUPAC14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1C(=O)Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)CCN1C
InChIInChI=1S/C30H28Cl2F2N8O2/c1-16-30(44)39-21-5-3-18(33)12-19(21)17-7-9-37-22(11-17)24(8-10-40(16)2)41-15-38-23(13-27(41)43)28-25(42(36)14-26(32)35)6-4-20(31)29(28)34/h3-7,9,11-16,24H,8,10,35-36H2,1-2H3,(H,39,44)/b26-14-
InChIKeyVNQAUPZWKIPMSQ-WGARJPEWSA-N
MW641.51 g/mol
LogP4.83
Rot. Bonds4

About 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 144897720) has the molecular formula C30H28Cl2F2N8O2 and a molecular weight of 641.51 g/mol. Its IUPAC name is 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID144897720
Molecular FormulaC30H28Cl2F2N8O2
Molecular Weight641.51 g/mol
Exact Mass640.17
IUPAC Name14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1C(=O)Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)CCN1C
InChIInChI=1S/C30H28Cl2F2N8O2/c1-16-30(44)39-21-5-3-18(33)12-19(21)17-7-9-37-22(11-17)24(8-10-40(16)2)41-15-38-23(13-27(41)43)28-25(42(36)14-26(32)35)6-4-20(31)29(28)34/h3-7,9,11-16,24H,8,10,35-36H2,1-2H3,(H,39,44)/b26-14-
InChIKeyVNQAUPZWKIPMSQ-WGARJPEWSA-N
XLogP4.83
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.51
LogP ≤ 54.83
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 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 144897720) is 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.
What is the SMILES notation for 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is CC1C(=O)Nc2ccc(F)cc2-c2ccnc(c2)C(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)CCN1C.
What is the InChIKey of 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is VNQAUPZWKIPMSQ-WGARJPEWSA-N. The full InChI is InChI=1S/C30H28Cl2F2N8O2/c1-16-30(44)39-21-5-3-18(33)12-19(21)17-7-9-37-22(11-17)24(8-10-40(16)2)41-15-38-23(13-27(41)43)28-25(42(36)14-26(32)35)6-4-20(31)29(28)34/h3-7,9,11-16,24H,8,10,35-36H2,1-2H3,(H,39,44)/b26-14-.
What are the key properties of 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 641.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 144897720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).