13-[4-[2-[[(Z)-2-aminoethenyl]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

C29H28ClF2N7O2 — CID 135192522

IUPAC13-[4-[2-[[(Z)-2-aminoethenyl]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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C\N)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C29H28ClF2N7O2/c1-17-4-2-7-25(18-5-3-6-19(12-18)27-24(37-28(17)41)15-36-39(27)29(31)32)38-16-35-23(14-26(38)40)21-13-20(30)8-9-22(21)34-11-10-33/h3,5-6,8-17,25,29,34H,2,4,7,33H2,1H3,(H,37,41)/b11-10-
InChIKeyHGZCLTZQQKYFLX-KHPPLWFESA-N
MW580.04 g/mol
LogP6.01
Rot. Bonds5

About 13-[4-[2-[[(Z)-2-aminoethenyl]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

13-[4-[2-[[(Z)-2-aminoethenyl]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 (PubChem CID 135192522) has the molecular formula C29H28ClF2N7O2 and a molecular weight of 580.04 g/mol. Its IUPAC name is 13-[4-[2-[[(Z)-2-aminoethenyl]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.

Molecular Properties

Compound Name13-[4-[2-[[(Z)-2-aminoethenyl]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
PubChem CID135192522
Molecular FormulaC29H28ClF2N7O2
Molecular Weight580.04 g/mol
Exact Mass579.20
IUPAC Name13-[4-[2-[[(Z)-2-aminoethenyl]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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C\N)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C29H28ClF2N7O2/c1-17-4-2-7-25(18-5-3-6-19(12-18)27-24(37-28(17)41)15-36-39(27)29(31)32)38-16-35-23(14-26(38)40)21-13-20(30)8-9-22(21)34-11-10-33/h3,5-6,8-17,25,29,34H,2,4,7,33H2,1H3,(H,37,41)/b11-10-
InChIKeyHGZCLTZQQKYFLX-KHPPLWFESA-N
XLogP6.01
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 13-[4-[2-[[(Z)-2-aminoethenyl]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 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 118286034
CID 118286034
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
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-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 118285729
US10844044, Example 298
CID 146456318
(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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 166628778
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
CID 166636205
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
1-(4-chloro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid [(S)-5-(4-methyl-piperidin-1-yl)-5-oxo-1-(3-trifluoromethyl-phenyl)-pentyl]-amide
CID 44479846
5-aminomethyl-1-(4-chloro-phenyl)-1H-pyrazole-4-carboxylic acid [(S)-1-(3-trifluoromethyl-phenyl)-butyl]-amide
CID 44480346

Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-[[(Z)-2-aminoethenyl]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?
The IUPAC name of 13-[4-[2-[[(Z)-2-aminoethenyl]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 135192522) is 13-[4-[2-[[(Z)-2-aminoethenyl]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.
What is the SMILES notation for 13-[4-[2-[[(Z)-2-aminoethenyl]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?
The canonical SMILES for 13-[4-[2-[[(Z)-2-aminoethenyl]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 is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C\N)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of 13-[4-[2-[[(Z)-2-aminoethenyl]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?
The InChIKey is HGZCLTZQQKYFLX-KHPPLWFESA-N. The full InChI is InChI=1S/C29H28ClF2N7O2/c1-17-4-2-7-25(18-5-3-6-19(12-18)27-24(37-28(17)41)15-36-39(27)29(31)32)38-16-35-23(14-26(38)40)21-13-20(30)8-9-22(21)34-11-10-33/h3,5-6,8-17,25,29,34H,2,4,7,33H2,1H3,(H,37,41)/b11-10-.
What are the key properties of 13-[4-[2-[[(Z)-2-aminoethenyl]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?
13-[4-[2-[[(Z)-2-aminoethenyl]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 has a molecular weight of 580.04 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[2-[[(Z)-2-aminoethenyl]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 is sourced from PubChem (CID 135192522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).