2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine

C25H30N6O4 — CID 176696831

IUPAC2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4c(c3)CC3(CC4)OCCO3)n2)ccc1OCCCN
InChIInChI=1S/C25H30N6O4/c1-32-22-14-18(3-4-21(22)33-10-2-8-26)30-24-27-9-6-23(31-24)29-19-13-17-15-25(34-11-12-35-25)7-5-20(17)28-16-19/h3-4,6,9,13-14,16H,2,5,7-8,10-12,15,26H2,1H3,(H2,27,29,30,31)
InChIKeyFHWLPELKIXMVPH-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.33
Rot. Bonds9

About 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine

2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine (PubChem CID 176696831) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine
PubChem CID176696831
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4c(c3)CC3(CC4)OCCO3)n2)ccc1OCCCN
InChIInChI=1S/C25H30N6O4/c1-32-22-14-18(3-4-21(22)33-10-2-8-26)30-24-27-9-6-23(31-24)29-19-13-17-15-25(34-11-12-35-25)7-5-20(17)28-16-19/h3-4,6,9,13-14,16H,2,5,7-8,10-12,15,26H2,1H3,(H2,27,29,30,31)
InChIKeyFHWLPELKIXMVPH-UHFFFAOYSA-N
XLogP3.33
TPSA125.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 176734416
4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 176696478
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
2-N-(2-amino-3-methoxypropyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 174734138
2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 176696808
2-N-(5,6-dimethoxy-3-pyridinyl)-4-N-(7-fluoro-1,5-naphthyridin-3-yl)pyrimidine-2,4-diamine
CID 176696480
N-(4-bromo-3-methoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 82861467
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696620
4-N-(3,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903113
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine (CID 176696831) is 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cnc4c(c3)CC3(CC4)OCCO3)n2)ccc1OCCCN.
What is the InChIKey of 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine?
The InChIKey is FHWLPELKIXMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-32-22-14-18(3-4-21(22)33-10-2-8-26)30-24-27-9-6-23(31-24)29-19-13-17-15-25(34-11-12-35-25)7-5-20(17)28-16-19/h3-4,6,9,13-14,16H,2,5,7-8,10-12,15,26H2,1H3,(H2,27,29,30,31).
What are the key properties of 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine?
2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine has a molecular weight of 478.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3-aminopropoxy)-3-methoxyphenyl]-4-N-spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-3'-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 176696831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).