4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine

C25H38N8O2 — CID 171599051

IUPAC4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(NCN3CC4CNCNC4C3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C25H38N8O2/c1-34-22-6-5-20(13-23(22)35-12-4-11-32-9-2-3-10-32)30-25-27-8-7-24(31-25)29-18-33-15-19-14-26-17-28-21(19)16-33/h5-8,13,19,21,26,28H,2-4,9-12,14-18H2,1H3,(H2,27,29,30,31)
InChIKeyJQOSNBZVKCFSOE-UHFFFAOYSA-N
MW482.63 g/mol
LogP1.91
Rot. Bonds11

About 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine

4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 171599051) has the molecular formula C25H38N8O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID171599051
Molecular FormulaC25H38N8O2
Molecular Weight482.63 g/mol
Exact Mass482.31
IUPAC Name4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(NCN3CC4CNCNC4C3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C25H38N8O2/c1-34-22-6-5-20(13-23(22)35-12-4-11-32-9-2-3-10-32)30-25-27-8-7-24(31-25)29-18-33-15-19-14-26-17-28-21(19)16-33/h5-8,13,19,21,26,28H,2-4,9-12,14-18H2,1H3,(H2,27,29,30,31)
InChIKeyJQOSNBZVKCFSOE-UHFFFAOYSA-N
XLogP1.91
TPSA98.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

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
N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine
CID 166650087
2-N-[4-hydroperoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-[2-(1H-indol-2-yl)ethyl]pyrimidine-2,4-diamine
CID 146554173
N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7H-pyrrolo[3,4-b]pyridin-4-amine
CID 158636499
4-N-[(1-methylpiperidin-4-yl)methyl]-2-N-[7-(3-pyrrolidin-1-ylpropoxy)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 171608455
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen
CID 145385424
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993
2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 145385491
4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 176734416
2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
CID 161077030
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine (CID 171599051) is 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nccc(NCN3CC4CNCNC4C3)n2)cc1OCCCN1CCCC1.
What is the InChIKey of 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JQOSNBZVKCFSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O2/c1-34-22-6-5-20(13-23(22)35-12-4-11-32-9-2-3-10-32)30-25-27-8-7-24(31-25)29-18-33-15-19-14-26-17-28-21(19)16-33/h5-8,13,19,21,26,28H,2-4,9-12,14-18H2,1H3,(H2,27,29,30,31).
What are the key properties of 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 482.63 g/mol, XLogP of 1.91, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-d]pyrimidin-6-ylmethyl)-2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 171599051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).