benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate

C29H30ClN7O4 — CID 156812110

IUPACbenzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESO=C(Nc1cccc2c1cnn2C1CCCCO1)c1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(Cl)n1
InChIInChI=1S/C29H30ClN7O4/c30-28-33-23(27(38)32-22-9-6-10-24-21(22)18-31-37(24)26-11-4-5-16-40-26)17-25(34-28)35-12-14-36(15-13-35)29(39)41-19-20-7-2-1-3-8-20/h1-3,6-10,17-18,26H,4-5,11-16,19H2,(H,32,38)
InChIKeyJIKKRWPEBWUUGC-UHFFFAOYSA-N
MW576.06 g/mol
LogP4.89
Rot. Bonds6

About benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156812110) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID156812110
Molecular FormulaC29H30ClN7O4
Molecular Weight576.06 g/mol
Exact Mass575.20
IUPAC Namebenzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESO=C(Nc1cccc2c1cnn2C1CCCCO1)c1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(Cl)n1
InChIInChI=1S/C29H30ClN7O4/c30-28-33-23(27(38)32-22-9-6-10-24-21(22)18-31-37(24)26-11-4-5-16-40-26)17-25(34-28)35-12-14-36(15-13-35)29(39)41-19-20-7-2-1-3-8-20/h1-3,6-10,17-18,26H,4-5,11-16,19H2,(H,32,38)
InChIKeyJIKKRWPEBWUUGC-UHFFFAOYSA-N
XLogP4.89
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.06
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl N-[[1-(oxan-2-yl)indazole-4-carbonyl]amino]carbamate
CID 155167792
benzyl 4-[2-chloro-6-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 156812060
benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate
CID 134835554
benzyl 4-(oxolane-2-carbonyl)piperazine-1-carboxylate
CID 85064014
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
methyl 2-amino-5-chloro-3-[1-(oxan-2-yl)indazol-4-yl]oxybenzoate
CID 139345951
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
tert-butyl 3-tert-butyl-4-[2-chloro-6-[methyl(naphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;4-[2-chloro-6-(naphthalen-1-ylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 166681179
benzyl 4-[4-[(1R,4S)-4-(oxan-2-yloxy)cyclopent-2-en-1-yl]oxyquinazolin-2-yl]piperazine-1-carboxylate
CID 21309551
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156812110) is benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate is O=C(Nc1cccc2c1cnn2C1CCCCO1)c1cc(N2CCN(C(=O)OCc3ccccc3)CC2)nc(Cl)n1.
What is the InChIKey of benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JIKKRWPEBWUUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c30-28-33-23(27(38)32-22-9-6-10-24-21(22)18-31-37(24)26-11-4-5-16-40-26)17-25(34-28)35-12-14-36(15-13-35)29(39)41-19-20-7-2-1-3-8-20/h1-3,6-10,17-18,26H,4-5,11-16,19H2,(H,32,38).
What are the key properties of benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 576.06 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-chloro-6-[[1-(oxan-2-yl)indazol-4-yl]carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156812110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).