(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

C30H28ClF2N9O2 — CID 135192385

IUPAC(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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C#N)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H28ClF2N9O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)28-24(39-29(17)44)14-38-42(28)30(32)33)40-16-37-23(12-27(40)43)22-11-20(31)8-9-26(22)41(36)15-21(35)13-34/h3,5-6,8-12,14-17,25,30H,2,4,7,35-36H2,1H3,(H,39,44)/b21-15-
InChIKeySTJHLHGOBYXZAA-QNGOZBTKSA-N
MW620.06 g/mol
LogP5.17
Rot. Bonds5

About (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

(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 (PubChem CID 135192385) has the molecular formula C30H28ClF2N9O2 and a molecular weight of 620.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135192385
Molecular FormulaC30H28ClF2N9O2
Molecular Weight620.06 g/mol
Exact Mass619.20
IUPAC Name(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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C#N)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H28ClF2N9O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)28-24(39-29(17)44)14-38-42(28)30(32)33)40-16-37-23(12-27(40)43)22-11-20(31)8-9-26(22)41(36)15-21(35)13-34/h3,5-6,8-12,14-17,25,30H,2,4,7,35-36H2,1H3,(H,39,44)/b21-15-
InChIKeySTJHLHGOBYXZAA-QNGOZBTKSA-N
XLogP5.17
TPSA160.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.06
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

Milvexian
CID 118277544
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)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 118277128
CID 118286035
CID 118286035
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285618
methyl N-[2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl]carbamate
CID 172451889
13-[4-[5-Chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-10-fluoro-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277126
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277135
(9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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 118277137
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-phenyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277140
(10R,14S)-14-(4-{5-Chloro-2-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}-6-oxo-1,6-dihydropyrimidin-1-yl)-10-methyl-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 118277143
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 118277151
(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-fluoro-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 118277159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C#N)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (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?
The InChIKey is STJHLHGOBYXZAA-QNGOZBTKSA-N. The full InChI is InChI=1S/C30H28ClF2N9O2/c1-17-4-2-7-25(18-5-3-6-19(10-18)28-24(39-29(17)44)14-38-42(28)30(32)33)40-16-37-23(12-27(40)43)22-11-20(31)8-9-26(22)41(36)15-21(35)13-34/h3,5-6,8-12,14-17,25,30H,2,4,7,35-36H2,1H3,(H,39,44)/b21-15-.
What are the key properties of (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?
(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 has a molecular weight of 620.06 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135192385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).