methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate

C30H34ClN5O3 — CID 172592335

IUPACmethyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)CC2)CC1
InChIInChI=1S/C30H34ClN5O3/c1-39-27(37)20-35-14-10-22(11-15-35)29(38)36-16-12-25(13-17-36)33-30-32-19-26(31)28(34-30)24-9-5-8-23(18-24)21-6-3-2-4-7-21/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,32,33,34)
InChIKeyOFAKRHDFLCMLPS-UHFFFAOYSA-N
MW548.09 g/mol
LogP4.75
Rot. Bonds7

About methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate

methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate (PubChem CID 172592335) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate
PubChem CID172592335
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Namemethyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)CC2)CC1
InChIInChI=1S/C30H34ClN5O3/c1-39-27(37)20-35-14-10-22(11-15-35)29(38)36-16-12-25(13-17-36)33-30-32-19-26(31)28(34-30)24-9-5-8-23(18-24)21-6-3-2-4-7-21/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,32,33,34)
InChIKeyOFAKRHDFLCMLPS-UHFFFAOYSA-N
XLogP4.75
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate with MolForge

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Related Compounds

1-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 172590781
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
5-chloro-N-(1-methylpiperidin-4-yl)-4-(3-phenylphenyl)pyrimidin-2-amine
CID 172591042
5-chloro-4-(3-phenylphenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 172591502
3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 172591227
3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 172591419
3-[6-[1-[2-[4-[3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]acetyl]piperidin-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172591999
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746
2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172591552
3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172591216
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172590226
(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 118024502

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate (CID 172592335) is methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate is COC(=O)CN1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate?
The InChIKey is OFAKRHDFLCMLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-39-27(37)20-35-14-10-22(11-15-35)29(38)36-16-12-25(13-17-36)33-30-32-19-26(31)28(34-30)24-9-5-8-23(18-24)21-6-3-2-4-7-21/h2-9,18-19,22,25H,10-17,20H2,1H3,(H,32,33,34).
What are the key properties of methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate?
methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate has a molecular weight of 548.09 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetate is sourced from PubChem (CID 172592335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).