4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine

C27H34N6 — CID 154500286

IUPAC4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine
SMILESCC(C)C1(N)CCC(Nc2nccc(N3CCCc4cnc(-c5ccccc5)cc43)n2)CC1
InChIInChI=1S/C27H34N6/c1-19(2)27(28)13-10-22(11-14-27)31-26-29-15-12-25(32-26)33-16-6-9-21-18-30-23(17-24(21)33)20-7-4-3-5-8-20/h3-5,7-8,12,15,17-19,22H,6,9-11,13-14,16,28H2,1-2H3,(H,29,31,32)
InChIKeyWLASJMIJEGIUSX-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.33
Rot. Bonds5

About 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine

4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine (PubChem CID 154500286) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine
PubChem CID154500286
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine
SMILESCC(C)C1(N)CCC(Nc2nccc(N3CCCc4cnc(-c5ccccc5)cc43)n2)CC1
InChIInChI=1S/C27H34N6/c1-19(2)27(28)13-10-22(11-14-27)31-26-29-15-12-25(32-26)33-16-6-9-21-18-30-23(17-24(21)33)20-7-4-3-5-8-20/h3-5,7-8,12,15,17-19,22H,6,9-11,13-14,16,28H2,1-2H3,(H,29,31,32)
InChIKeyWLASJMIJEGIUSX-UHFFFAOYSA-N
XLogP5.33
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine (CID 154500286) is 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine is CC(C)C1(N)CCC(Nc2nccc(N3CCCc4cnc(-c5ccccc5)cc43)n2)CC1.
What is the InChIKey of 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine?
The InChIKey is WLASJMIJEGIUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6/c1-19(2)27(28)13-10-22(11-14-27)31-26-29-15-12-25(32-26)33-16-6-9-21-18-30-23(17-24(21)33)20-7-4-3-5-8-20/h3-5,7-8,12,15,17-19,22H,6,9-11,13-14,16,28H2,1-2H3,(H,29,31,32).
What are the key properties of 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine?
4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine has a molecular weight of 442.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]-1-propan-2-ylcyclohexane-1,4-diamine is sourced from PubChem (CID 154500286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).