4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C21H27N5O3 — CID 141132528

IUPAC4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)CC1
InChIInChI=1S/C21H27N5O3/c27-21(28)26-12-8-18(9-13-26)29-20-14-19(22-15-23-20)24-16-4-6-17(7-5-16)25-10-2-1-3-11-25/h4-7,14-15,18H,1-3,8-13H2,(H,27,28)(H,22,23,24)
InChIKeyNACIVPYKIIIEOR-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.73
Rot. Bonds5

About 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 141132528) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID141132528
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)CC1
InChIInChI=1S/C21H27N5O3/c27-21(28)26-12-8-18(9-13-26)29-20-14-19(22-15-23-20)24-16-4-6-17(7-5-16)25-10-2-1-3-11-25/h4-7,14-15,18H,1-3,8-13H2,(H,27,28)(H,22,23,24)
InChIKeyNACIVPYKIIIEOR-UHFFFAOYSA-N
XLogP3.73
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141132607
4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 68819427
4-[6-[(5-chloro-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141132530
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
6-anilino-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109355759
N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109355856
[6-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341154
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913
piperidin-1-yl-[2-(4-pyrrolidin-1-ylanilino)-4-pyridinyl]methanone
CID 109166180
N-[2-(dimethylamino)ethyl]-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109344367
N-methyl-N-phenyl-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356484
4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866539

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 141132528) is 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2cc(Nc3ccc(N4CCCCC4)cc3)ncn2)CC1.
What is the InChIKey of 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is NACIVPYKIIIEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-21(28)26-12-8-18(9-13-26)29-20-14-19(22-15-23-20)24-16-4-6-17(7-5-16)25-10-2-1-3-11-25/h4-7,14-15,18H,1-3,8-13H2,(H,27,28)(H,22,23,24).
What are the key properties of 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 141132528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).