2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine

About 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine

2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine (PubChem CID 176761278) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine
PubChem CID	176761278
Molecular Formula	C28H36N6O2
Molecular Weight	488.64 g/mol
Exact Mass	488.29
IUPAC Name	2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine
SMILES	COC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cnc5c(c4)CCC(C)(C)C5)n3)cc2)C1
InChI	InChI=1S/C28H36N6O2/c1-27(2)12-10-19-14-21(18-30-24(19)17-27)31-25-11-13-29-26(33-25)32-20-6-8-22(9-7-20)36-23-15-28(16-23,35-5)34(3)4/h6-9,11,13-14,18,23H,10,12,15-17H2,1-5H3,(H2,29,31,32,33)
InChIKey	ODLQPABRXKDMRL-UHFFFAOYSA-N
XLogP	5.32
TPSA	84.43 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine (CID 176761278) is 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine is COC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cnc5c(c4)CCC(C)(C)C5)n3)cc2)C1.

What is the InChIKey of 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine?

The InChIKey is ODLQPABRXKDMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-27(2)12-10-19-14-21(18-30-24(19)17-27)31-25-11-13-29-26(33-25)32-20-6-8-22(9-7-20)36-23-15-28(16-23,35-5)34(3)4/h6-9,11,13-14,18,23H,10,12,15-17H2,1-5H3,(H2,29,31,32,33).

What are the key properties of 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine?

2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 488.64 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176761278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).