tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate

C35H43ClN6O4 — CID 172589871

IUPACtert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)CC2)CC1
InChIInChI=1S/C35H43ClN6O4/c1-35(2,3)46-34(45)37-17-12-30(43)41-18-13-25(14-19-41)32(44)42-20-15-28(16-21-42)39-33-38-23-29(36)31(40-33)27-11-7-10-26(22-27)24-8-5-4-6-9-24/h4-11,22-23,25,28H,12-21H2,1-3H3,(H,37,45)(H,38,39,40)
InChIKeyXQBLMYIYUSCYPG-UHFFFAOYSA-N
MW647.22 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 172589871) has the molecular formula C35H43ClN6O4 and a molecular weight of 647.22 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID172589871
Molecular FormulaC35H43ClN6O4
Molecular Weight647.22 g/mol
Exact Mass646.30
IUPAC Nametert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)CC2)CC1
InChIInChI=1S/C35H43ClN6O4/c1-35(2,3)46-34(45)37-17-12-30(43)41-18-13-25(14-19-41)32(44)42-20-15-28(16-21-42)39-33-38-23-29(36)31(40-33)27-11-7-10-26(22-27)24-8-5-4-6-9-24/h4-11,22-23,25,28H,12-21H2,1-3H3,(H,37,45)(H,38,39,40)
InChIKeyXQBLMYIYUSCYPG-UHFFFAOYSA-N
XLogP6.02
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 172589871) is tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)CC2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is XQBLMYIYUSCYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN6O4/c1-35(2,3)46-34(45)37-17-12-30(43)41-18-13-25(14-19-41)32(44)42-20-15-28(16-21-42)39-33-38-23-29(36)31(40-33)27-11-7-10-26(22-27)24-8-5-4-6-9-24/h4-11,22-23,25,28H,12-21H2,1-3H3,(H,37,45)(H,38,39,40).
What are the key properties of tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 647.22 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 172589871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).