benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate

C30H28ClN7O2 — CID 20626353

IUPACbenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C30H28ClN7O2/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/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36)
InChIKeyMSEWBBNRFNEBEA-UHFFFAOYSA-N
MW554.05 g/mol
LogP6.18
Rot. Bonds6

About benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 20626353) has the molecular formula C30H28ClN7O2 and a molecular weight of 554.05 g/mol. Its IUPAC name is benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID20626353
Molecular FormulaC30H28ClN7O2
Molecular Weight554.05 g/mol
Exact Mass553.20
IUPAC Namebenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C30H28ClN7O2/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/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36)
InChIKeyMSEWBBNRFNEBEA-UHFFFAOYSA-N
XLogP6.18
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 20626353) is benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is MSEWBBNRFNEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2/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/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36).
What are the key properties of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 554.05 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 20626353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).