5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine

C28H35N5O — CID 123909409

IUPAC5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine
SMILESCC(C)COc1ccc2cc(C3=CCCN(CC4CCNCC4)c4ncnc(N)c43)ccc2c1
InChIInChI=1S/C28H35N5O/c1-19(2)17-34-24-8-7-21-14-23(6-5-22(21)15-24)25-4-3-13-33(16-20-9-11-30-12-10-20)28-26(25)27(29)31-18-32-28/h4-8,14-15,18-20,30H,3,9-13,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyMEPOYDJPXZGMLR-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.89
Rot. Bonds6

About 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine

5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine (PubChem CID 123909409) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine.

Molecular Properties

Compound Name5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine
PubChem CID123909409
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine
SMILESCC(C)COc1ccc2cc(C3=CCCN(CC4CCNCC4)c4ncnc(N)c43)ccc2c1
InChIInChI=1S/C28H35N5O/c1-19(2)17-34-24-8-7-21-14-23(6-5-22(21)15-24)25-4-3-13-33(16-20-9-11-30-12-10-20)28-26(25)27(29)31-18-32-28/h4-8,14-15,18-20,30H,3,9-13,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyMEPOYDJPXZGMLR-UHFFFAOYSA-N
XLogP4.89
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine?
The IUPAC name of 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine (CID 123909409) is 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine.
What is the SMILES notation for 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine?
The canonical SMILES for 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine is CC(C)COc1ccc2cc(C3=CCCN(CC4CCNCC4)c4ncnc(N)c43)ccc2c1.
What is the InChIKey of 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine?
The InChIKey is MEPOYDJPXZGMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-19(2)17-34-24-8-7-21-14-23(6-5-22(21)15-24)25-4-3-13-33(16-20-9-11-30-12-10-20)28-26(25)27(29)31-18-32-28/h4-8,14-15,18-20,30H,3,9-13,16-17H2,1-2H3,(H2,29,31,32).
What are the key properties of 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine?
5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine has a molecular weight of 457.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-methylpropoxy)naphthalen-2-yl]-9-(piperidin-4-ylmethyl)-7,8-dihydropyrimido[4,5-b]azepin-4-amine is sourced from PubChem (CID 123909409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).