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

C30H29Cl2N11O2 — CID 135192318

IUPAC13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cc(ccn2)-c2nn(-c3ccn[nH]3)cc2NC1=O
InChIInChI=1S/C30H29Cl2N11O2/c1-17-3-2-4-25(41-16-36-21(13-28(41)44)20-12-19(31)5-6-24(20)42(34)15-26(32)33)22-11-18(7-9-35-22)29-23(38-30(17)45)14-43(40-29)27-8-10-37-39-27/h5-17,25H,2-4,33-34H2,1H3,(H,37,39)(H,38,45)/b26-15-
InChIKeyAOZXAAPDWPMTCF-YSMPRRRNSA-N
MW646.54 g/mol
LogP4.56
Rot. Bonds5

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

13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (PubChem CID 135192318) has the molecular formula C30H29Cl2N11O2 and a molecular weight of 646.54 g/mol. Its IUPAC name is 13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-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-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
PubChem CID135192318
Molecular FormulaC30H29Cl2N11O2
Molecular Weight646.54 g/mol
Exact Mass645.19
IUPAC Name13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cc(ccn2)-c2nn(-c3ccn[nH]3)cc2NC1=O
InChIInChI=1S/C30H29Cl2N11O2/c1-17-3-2-4-25(41-16-36-21(13-28(41)44)20-12-19(31)5-6-24(20)42(34)15-26(32)33)22-11-18(7-9-35-22)29-23(38-30(17)45)14-43(40-29)27-8-10-37-39-27/h5-17,25H,2-4,33-34H2,1H3,(H,37,39)(H,38,45)/b26-15-
InChIKeyAOZXAAPDWPMTCF-YSMPRRRNSA-N
XLogP4.56
TPSA178.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.54
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Related Compounds

13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(2,3-dihydro-1H-pyrazol-3-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
CID 144897758
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-oxo-1H-pyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
CID 135192478
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
14-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 144897640
14-[4-[2-[amino-[(Z)-2-amino-3,3-difluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 144897713
14-[4-[2-[amino-[(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 135192439
1'-acetyl-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-5-one
CID 146522443
14-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-chloro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 135192319
N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-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]methanimidamide
CID 135192346
(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(6-oxo-1H-pyridazin-4-yl)-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2,5,15,17-pentaen-8-one
CID 135200515
14-[4-[5-chloro-2-(4-hydroxytriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 123275426
6-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
CID 144897702

Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-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-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one (CID 135192318) is 13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-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-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-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-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)c2cc(ccn2)-c2nn(-c3ccn[nH]3)cc2NC1=O.
What is the InChIKey of 13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
The InChIKey is AOZXAAPDWPMTCF-YSMPRRRNSA-N. The full InChI is InChI=1S/C30H29Cl2N11O2/c1-17-3-2-4-25(41-16-36-21(13-28(41)44)20-12-19(31)5-6-24(20)42(34)15-26(32)33)22-11-18(7-9-35-22)29-23(38-30(17)45)14-43(40-29)27-8-10-37-39-27/h5-17,25H,2-4,33-34H2,1H3,(H,37,39)(H,38,45)/b26-15-.
What are the key properties of 13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one?
13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-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 646.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-(1H-pyrazol-5-yl)-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 135192318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).