4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine

C28H30N6O — CID 86604146

IUPAC4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESCN(c1cnc(OCc2ccccc2)c(-c2ccccc2)c1)c1ccnc(NC2CCNCC2)n1
InChIInChI=1S/C28H30N6O/c1-34(26-14-17-30-28(33-26)32-23-12-15-29-16-13-23)24-18-25(22-10-6-3-7-11-22)27(31-19-24)35-20-21-8-4-2-5-9-21/h2-11,14,17-19,23,29H,12-13,15-16,20H2,1H3,(H,30,32,33)
InChIKeyPBCAIOHIWWAFPV-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.05
Rot. Bonds8

About 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine

4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 86604146) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine
PubChem CID86604146
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESCN(c1cnc(OCc2ccccc2)c(-c2ccccc2)c1)c1ccnc(NC2CCNCC2)n1
InChIInChI=1S/C28H30N6O/c1-34(26-14-17-30-28(33-26)32-23-12-15-29-16-13-23)24-18-25(22-10-6-3-7-11-22)27(31-19-24)35-20-21-8-4-2-5-9-21/h2-11,14,17-19,23,29H,12-13,15-16,20H2,1H3,(H,30,32,33)
InChIKeyPBCAIOHIWWAFPV-UHFFFAOYSA-N
XLogP5.05
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 86604146) is 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine is CN(c1cnc(OCc2ccccc2)c(-c2ccccc2)c1)c1ccnc(NC2CCNCC2)n1.
What is the InChIKey of 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
The InChIKey is PBCAIOHIWWAFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-34(26-14-17-30-28(33-26)32-23-12-15-29-16-13-23)24-18-25(22-10-6-3-7-11-22)27(31-19-24)35-20-21-8-4-2-5-9-21/h2-11,14,17-19,23,29H,12-13,15-16,20H2,1H3,(H,30,32,33).
What are the key properties of 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 466.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)-2-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 86604146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).