benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate

C29H32ClN7O2 — CID 118426154

IUPACbenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34)/t22-,23+/m1/s1
InChIKeyPVCFMUTZTNGSEP-PKTZIBPZSA-N
MW546.08 g/mol
LogP5.12
Rot. Bonds6

About benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate

benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 118426154) has the molecular formula C29H32ClN7O2 and a molecular weight of 546.08 g/mol. Its IUPAC name is benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate
PubChem CID118426154
Molecular FormulaC29H32ClN7O2
Molecular Weight546.08 g/mol
Exact Mass545.23
IUPAC Namebenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34)/t22-,23+/m1/s1
InChIKeyPVCFMUTZTNGSEP-PKTZIBPZSA-N
XLogP5.12
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.08
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate (CID 118426154) is benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1.
What is the InChIKey of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is PVCFMUTZTNGSEP-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H32ClN7O2/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34)/t22-,23+/m1/s1.
What are the key properties of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate?
benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 546.08 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 118426154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).