2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid

C30H37N5O4 — CID 86712644

IUPAC2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESCc1cnc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc1CCc1ccccc1CC(=O)O
InChIInChI=1S/C30H37N5O4/c1-20-18-32-28(34-25(20)11-9-21-7-5-6-8-23(21)17-27(36)37)33-24-10-12-26(31-19-24)22-13-15-35(16-14-22)29(38)39-30(2,3)4/h5-8,10,12,18-19,22H,9,11,13-17H2,1-4H3,(H,36,37)(H,32,33,34)
InChIKeyJUJAYSAONRGUAH-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.45
Rot. Bonds8

About 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid

2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid (PubChem CID 86712644) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid
PubChem CID86712644
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid
SMILESCc1cnc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc1CCc1ccccc1CC(=O)O
InChIInChI=1S/C30H37N5O4/c1-20-18-32-28(34-25(20)11-9-21-7-5-6-8-23(21)17-27(36)37)33-24-10-12-26(31-19-24)22-13-15-35(16-14-22)29(38)39-30(2,3)4/h5-8,10,12,18-19,22H,9,11,13-17H2,1-4H3,(H,36,37)(H,32,33,34)
InChIKeyJUJAYSAONRGUAH-UHFFFAOYSA-N
XLogP5.45
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
tert-butyl 4-[4-[[4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
CID 162226567
CID 90049683
CID 90049683
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 174711740
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;oxalic acid
CID 74892502
lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 174701180
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 71229344
[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid
CID 90007862
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid (CID 86712644) is 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid is Cc1cnc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc1CCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
The InChIKey is JUJAYSAONRGUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-20-18-32-28(34-25(20)11-9-21-7-5-6-8-23(21)17-27(36)37)33-24-10-12-26(31-19-24)22-13-15-35(16-14-22)29(38)39-30(2,3)4/h5-8,10,12,18-19,22H,9,11,13-17H2,1-4H3,(H,36,37)(H,32,33,34).
What are the key properties of 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid?
2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid has a molecular weight of 531.66 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 86712644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).