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

C33H31ClF3N11O3 — CID 144897801

IUPAC13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESCOc1cncc(-n2cc3c(n2)-c2ccnc(c2)C(n2cnc(-c4cc(Cl)ccc4N(N)/C=C(\N)C(F)(F)F)cc2=O)CCCC(C)C(=O)N3)n1
InChIInChI=1S/C33H31ClF3N11O3/c1-18-4-3-5-26(46-17-42-22(12-30(46)49)21-11-20(34)6-7-25(21)47(39)16-27(38)33(35,36)37)23-10-19(8-9-41-23)31-24(43-32(18)50)15-48(45-31)28-13-40-14-29(44-28)51-2/h6-18,26H,3-5,38-39H2,1-2H3,(H,43,50)/b27-16-
InChIKeyNAQDMGWRVCOFIN-YUMHPJSZSA-N
MW722.13 g/mol
LogP5.00
Rot. Bonds6

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

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (PubChem CID 144897801) has the molecular formula C33H31ClF3N11O3 and a molecular weight of 722.13 g/mol. Its IUPAC name is 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
PubChem CID144897801
Molecular FormulaC33H31ClF3N11O3
Molecular Weight722.13 g/mol
Exact Mass721.23
IUPAC Name13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESCOc1cncc(-n2cc3c(n2)-c2ccnc(c2)C(n2cnc(-c4cc(Cl)ccc4N(N)/C=C(\N)C(F)(F)F)cc2=O)CCCC(C)C(=O)N3)n1
InChIInChI=1S/C33H31ClF3N11O3/c1-18-4-3-5-26(46-17-42-22(12-30(46)49)21-11-20(34)6-7-25(21)47(39)16-27(38)33(35,36)37)23-10-19(8-9-41-23)31-24(43-32(18)50)15-48(45-31)28-13-40-14-29(44-28)51-2/h6-18,26H,3-5,38-39H2,1-2H3,(H,43,50)/b27-16-
InChIKeyNAQDMGWRVCOFIN-YUMHPJSZSA-N
XLogP5.00
TPSA184.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.13
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The IUPAC name of 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (CID 144897801) is 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one.
What is the SMILES notation for 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The canonical SMILES for 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is COc1cncc(-n2cc3c(n2)-c2ccnc(c2)C(n2cnc(-c4cc(Cl)ccc4N(N)/C=C(\N)C(F)(F)F)cc2=O)CCCC(C)C(=O)N3)n1.
What is the InChIKey of 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The InChIKey is NAQDMGWRVCOFIN-YUMHPJSZSA-N. The full InChI is InChI=1S/C33H31ClF3N11O3/c1-18-4-3-5-26(46-17-42-22(12-30(46)49)21-11-20(34)6-7-25(21)47(39)16-27(38)33(35,36)37)23-10-19(8-9-41-23)31-24(43-32(18)50)15-48(45-31)28-13-40-14-29(44-28)51-2/h6-18,26H,3-5,38-39H2,1-2H3,(H,43,50)/b27-16-.
What are the key properties of 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one has a molecular weight of 722.13 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(6-methoxypyrazin-2-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is sourced from PubChem (CID 144897801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).