benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate

C32H37ClN6O2 — CID 87192357

IUPACbenzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(NC2CCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C32H37ClN6O2/c33-29-17-22(28-19-35-31-27(28)7-4-16-34-31)18-30(39-29)37-25-12-8-23(9-13-25)36-24-10-14-26(15-11-24)38-32(40)41-20-21-5-2-1-3-6-21/h1-7,16-19,23-26,36H,8-15,20H2,(H,34,35)(H,37,39)(H,38,40)
InChIKeySANDEOCGMZZXCB-UHFFFAOYSA-N
MW573.14 g/mol
LogP6.83
Rot. Bonds8

About benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate

benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate (PubChem CID 87192357) has the molecular formula C32H37ClN6O2 and a molecular weight of 573.14 g/mol. Its IUPAC name is benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate
PubChem CID87192357
Molecular FormulaC32H37ClN6O2
Molecular Weight573.14 g/mol
Exact Mass572.27
IUPAC Namebenzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(NC2CCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C32H37ClN6O2/c33-29-17-22(28-19-35-31-27(28)7-4-16-34-31)18-30(39-29)37-25-12-8-23(9-13-25)36-24-10-14-26(15-11-24)38-32(40)41-20-21-5-2-1-3-6-21/h1-7,16-19,23-26,36H,8-15,20H2,(H,34,35)(H,37,39)(H,38,40)
InChIKeySANDEOCGMZZXCB-UHFFFAOYSA-N
XLogP6.83
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.14
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate (CID 87192357) is benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate is O=C(NC1CCC(NC2CCC(Nc3cc(-c4c[nH]c5ncccc45)cc(Cl)n3)CC2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate?
The InChIKey is SANDEOCGMZZXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O2/c33-29-17-22(28-19-35-31-27(28)7-4-16-34-31)18-30(39-29)37-25-12-8-23(9-13-25)36-24-10-14-26(15-11-24)38-32(40)41-20-21-5-2-1-3-6-21/h1-7,16-19,23-26,36H,8-15,20H2,(H,34,35)(H,37,39)(H,38,40).
What are the key properties of benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate?
benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate has a molecular weight of 573.14 g/mol, XLogP of 6.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 87192357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).