2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid

C31H45N5O2 — CID 18374654

IUPAC2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
SMILESCCCN(c1ncccn1)C1CCN(CC2CN(C3CCCCC3CC(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C31H45N5O2/c1-2-17-36(31-32-15-8-16-33-31)27-13-18-34(19-14-27)21-26-22-35(23-28(26)24-9-4-3-5-10-24)29-12-7-6-11-25(29)20-30(37)38/h3-5,8-10,15-16,25-29H,2,6-7,11-14,17-23H2,1H3,(H,37,38)
InChIKeyNIJOXTDOORVICD-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.91
Rot. Bonds10

About 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid

2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid (PubChem CID 18374654) has the molecular formula C31H45N5O2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
PubChem CID18374654
Molecular FormulaC31H45N5O2
Molecular Weight519.73 g/mol
Exact Mass519.36
IUPAC Name2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
SMILESCCCN(c1ncccn1)C1CCN(CC2CN(C3CCCCC3CC(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C31H45N5O2/c1-2-17-36(31-32-15-8-16-33-31)27-13-18-34(19-14-27)21-26-22-35(23-28(26)24-9-4-3-5-10-24)29-12-7-6-11-25(29)20-30(37)38/h3-5,8-10,15-16,25-29H,2,6-7,11-14,17-23H2,1H3,(H,37,38)
InChIKeyNIJOXTDOORVICD-UHFFFAOYSA-N
XLogP4.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 505881
N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
CID 70032518
3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 18342621
cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 505870
2-cyclohexyl-2-[3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 18342595
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[(4-methoxypyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 158720393
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
(2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895022
(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
CID 59959093
1-[[(3S,4S)-1-[2-[bis(phenylmethoxy)phosphorylmethyl]cyclohexyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidine
CID 131722811
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
(2R)-2-[(3S,4S)-3-[[4-(benzotriazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664159

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid (CID 18374654) is 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid is CCCN(c1ncccn1)C1CCN(CC2CN(C3CCCCC3CC(=O)O)CC2c2ccccc2)CC1.
What is the InChIKey of 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
The InChIKey is NIJOXTDOORVICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O2/c1-2-17-36(31-32-15-8-16-33-31)27-13-18-34(19-14-27)21-26-22-35(23-28(26)24-9-4-3-5-10-24)29-12-7-6-11-25(29)20-30(37)38/h3-5,8-10,15-16,25-29H,2,6-7,11-14,17-23H2,1H3,(H,37,38).
What are the key properties of 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid?
2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid has a molecular weight of 519.73 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 18374654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).