benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C38H43N9O3 — CID 70125123

IUPACbenzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3cc(NCC4CCCN4C(=O)OCc4ccccc4)ccc32)n1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C38H43N9O3/c1-27(29-12-8-20-45(24-29)37(48)43-30-13-6-3-7-14-30)42-36-39-19-18-35(44-36)47-26-41-33-22-31(16-17-34(33)47)40-23-32-15-9-21-46(32)38(49)50-25-28-10-4-2-5-11-28/h2-7,10-11,13-14,16-19,22,26-27,29,32,40H,8-9,12,15,20-21,23-25H2,1H3,(H,43,48)(H,39,42,44)
InChIKeyDDOZEEFQAPMVSN-UHFFFAOYSA-N
MW673.82 g/mol
LogP6.77
Rot. Bonds10

About benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate

benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 70125123) has the molecular formula C38H43N9O3 and a molecular weight of 673.82 g/mol. Its IUPAC name is benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID70125123
Molecular FormulaC38H43N9O3
Molecular Weight673.82 g/mol
Exact Mass673.35
IUPAC Namebenzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3cc(NCC4CCCN4C(=O)OCc4ccccc4)ccc32)n1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C38H43N9O3/c1-27(29-12-8-20-45(24-29)37(48)43-30-13-6-3-7-14-30)42-36-39-19-18-35(44-36)47-26-41-33-22-31(16-17-34(33)47)40-23-32-15-9-21-46(32)38(49)50-25-28-10-4-2-5-11-28/h2-7,10-11,13-14,16-19,22,26-27,29,32,40H,8-9,12,15,20-21,23-25H2,1H3,(H,43,48)(H,39,42,44)
InChIKeyDDOZEEFQAPMVSN-UHFFFAOYSA-N
XLogP6.77
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 70125123) is benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(Nc1nccc(-n2cnc3cc(NCC4CCCN4C(=O)OCc4ccccc4)ccc32)n1)C1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DDOZEEFQAPMVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O3/c1-27(29-12-8-20-45(24-29)37(48)43-30-13-6-3-7-14-30)42-36-39-19-18-35(44-36)47-26-41-33-22-31(16-17-34(33)47)40-23-32-15-9-21-46(32)38(49)50-25-28-10-4-2-5-11-28/h2-7,10-11,13-14,16-19,22,26-27,29,32,40H,8-9,12,15,20-21,23-25H2,1H3,(H,43,48)(H,39,42,44).
What are the key properties of benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 673.82 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[1-[2-[1-[1-(phenylcarbamoyl)piperidin-3-yl]ethylamino]pyrimidin-4-yl]benzimidazol-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70125123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).