13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C28H26Cl2F2N8O2 — CID 167015149

IUPAC13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)Cl)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H26Cl2F2N8O2/c1-15-3-2-4-23(21-9-16(7-8-34-21)26-22(38-27(15)42)12-37-40(26)28(31)32)39-14-36-20(11-25(39)41)18-10-17(29)5-6-19(18)35-13-24(30)33/h5-15,23,28,35H,2-4,33H2,1H3,(H,38,42)/b24-13-
InChIKeyDMIKHFBHVGMVJA-CFRMEGHHSA-N
MW615.47 g/mol
LogP5.97
Rot. Bonds5

About 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 167015149) has the molecular formula C28H26Cl2F2N8O2 and a molecular weight of 615.47 g/mol. Its IUPAC name is 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID167015149
Molecular FormulaC28H26Cl2F2N8O2
Molecular Weight615.47 g/mol
Exact Mass614.15
IUPAC Name13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)Cl)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H26Cl2F2N8O2/c1-15-3-2-4-23(21-9-16(7-8-34-21)26-22(38-27(15)42)12-37-40(26)28(31)32)39-14-36-20(11-25(39)41)18-10-17(29)5-6-19(18)35-13-24(30)33/h5-15,23,28,35H,2-4,33H2,1H3,(H,38,42)/b24-13-
InChIKeyDMIKHFBHVGMVJA-CFRMEGHHSA-N
XLogP5.97
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.47
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Related Compounds

13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135192517
N-[4-chloro-2-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]acetamide
CID 121263027
13-[4-[6-[[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 144897759
14-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,5,8-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 167038939
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chloro-4-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135192508
13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123668879
(9R,13S)-3-(difluoromethyl)-13-(4-hydroxy-2-oxo-1-pyridinyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285637
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135192314
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-4-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135192433
(9R,13S)-13-[4-(5-chloro-2-hydroxyphenyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118277310
(Z)-2-amino-3-[N-amino-4-chloro-2-[1-[3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]anilino]prop-2-enenitrile
CID 135192385
(9R,13S)-13-[4-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277514

Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167015149) is 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)Cl)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is DMIKHFBHVGMVJA-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H26Cl2F2N8O2/c1-15-3-2-4-23(21-9-16(7-8-34-21)26-22(38-27(15)42)12-37-40(26)28(31)32)39-14-36-20(11-25(39)41)18-10-17(29)5-6-19(18)35-13-24(30)33/h5-15,23,28,35H,2-4,33H2,1H3,(H,38,42)/b24-13-.
What are the key properties of 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 615.47 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 167015149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).