benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine

C53H52Cl2N14O2 — CID 90802353

IUPACbenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C)CC1
InChIInChI=1S/C30H28ClN7O2.C23H24ClN7/c1-20-26(33-28-23-12-6-8-14-25(23)35-36-28)32-27(22-11-5-7-13-24(22)31)34-29(20)37-15-17-38(18-16-37)30(39)40-19-21-9-3-2-4-10-21;1-15-20(26-22-17-8-4-6-10-19(17)28-29-22)25-21(16-7-3-5-9-18(16)24)27-23(15)31-13-11-30(2)12-14-31/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36);3-10H,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyYAOWOGQBBKLUMF-UHFFFAOYSA-N
MW988.00 g/mol
LogP10.66
Rot. Bonds10

About benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine

benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 90802353) has the molecular formula C53H52Cl2N14O2 and a molecular weight of 988.00 g/mol. Its IUPAC name is benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine.

Molecular Properties

Compound Namebenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine
PubChem CID90802353
Molecular FormulaC53H52Cl2N14O2
Molecular Weight988.00 g/mol
Exact Mass986.38
IUPAC Namebenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C)CC1
InChIInChI=1S/C30H28ClN7O2.C23H24ClN7/c1-20-26(33-28-23-12-6-8-14-25(23)35-36-28)32-27(22-11-5-7-13-24(22)31)34-29(20)37-15-17-38(18-16-37)30(39)40-19-21-9-3-2-4-10-21;1-15-20(26-22-17-8-4-6-10-19(17)28-29-22)25-21(16-7-3-5-9-18(16)24)27-23(15)31-13-11-30(2)12-14-31/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36);3-10H,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyYAOWOGQBBKLUMF-UHFFFAOYSA-N
XLogP10.66
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.00
LogP ≤ 510.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine with MolForge

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Related Compounds

Benzyl 4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazine-1-carboxylate
CID 46064148
benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 20626351
benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate
CID 20626352
dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate
CID 58754698
benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 66804816
benzyl N-[(1R,2S,3S,5S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 155673218
benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 158258132
benzyl 3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-methylpiperazine-1-carboxylate;1-[3-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[6-(1-methylpiperazin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine;N-[6-piperazin-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 158263370
benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 163498051
benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 20626353
benzyl 4-[6-(1H-indazol-3-ylamino)-2-(2-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 20626355
benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90691026

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine?
The IUPAC name of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine (CID 90802353) is benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine.
What is the SMILES notation for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine?
The canonical SMILES for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine is Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C)CC1.
What is the InChIKey of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine?
The InChIKey is YAOWOGQBBKLUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2.C23H24ClN7/c1-20-26(33-28-23-12-6-8-14-25(23)35-36-28)32-27(22-11-5-7-13-24(22)31)34-29(20)37-15-17-38(18-16-37)30(39)40-19-21-9-3-2-4-10-21;1-15-20(26-22-17-8-4-6-10-19(17)28-29-22)25-21(16-7-3-5-9-18(16)24)27-23(15)31-13-11-30(2)12-14-31/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36);3-10H,11-14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine?
benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine has a molecular weight of 988.00 g/mol, XLogP of 10.66, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine is sourced from PubChem (CID 90802353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).