4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine

C27H27ClN6O — CID 86721861

IUPAC4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCN(c3cccc(Cl)n3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27ClN6O/c28-23-7-4-8-24(33-23)34-15-13-19(14-16-34)17-30-27-25(26(29)31-18-32-27)20-9-11-22(12-10-20)35-21-5-2-1-3-6-21/h1-12,18-19H,13-17H2,(H3,29,30,31,32)
InChIKeyQGBPUBLLJUYHEV-UHFFFAOYSA-N
MW487.01 g/mol
LogP5.89
Rot. Bonds7

About 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine

4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 86721861) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID86721861
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC Name4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCN(c3cccc(Cl)n3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27ClN6O/c28-23-7-4-8-24(33-23)34-15-13-19(14-16-34)17-30-27-25(26(29)31-18-32-27)20-9-11-22(12-10-20)35-21-5-2-1-3-6-21/h1-12,18-19H,13-17H2,(H3,29,30,31,32)
InChIKeyQGBPUBLLJUYHEV-UHFFFAOYSA-N
XLogP5.89
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine (CID 86721861) is 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine is Nc1ncnc(NCC2CCN(c3cccc(Cl)n3)CC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is QGBPUBLLJUYHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c28-23-7-4-8-24(33-23)34-15-13-19(14-16-34)17-30-27-25(26(29)31-18-32-27)20-9-11-22(12-10-20)35-21-5-2-1-3-6-21/h1-12,18-19H,13-17H2,(H3,29,30,31,32).
What are the key properties of 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 487.01 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[1-(6-chloro-2-pyridinyl)piperidin-4-yl]methyl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 86721861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).