5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol

C26H41N7O2 — CID 155741383

IUPAC5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
SMILESCCCCCCO.COc1cc(CN2CC(N(C)C)C2)ccc1Cn1ccc2nc(N)nc(N)c21
InChIInChI=1S/C20H27N7O.C6H14O/c1-25(2)15-11-26(12-15)9-13-4-5-14(17(8-13)28-3)10-27-7-6-16-18(27)19(21)24-20(22)23-16;1-2-3-4-5-6-7/h4-8,15H,9-12H2,1-3H3,(H4,21,22,23,24);7H,2-6H2,1H3
InChIKeyJHQISHYBAWUGKI-UHFFFAOYSA-N
MW483.66 g/mol
LogP2.96
Rot. Bonds10

About 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol

5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol (PubChem CID 155741383) has the molecular formula C26H41N7O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol.

Molecular Properties

Compound Name5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
PubChem CID155741383
Molecular FormulaC26H41N7O2
Molecular Weight483.66 g/mol
Exact Mass483.33
IUPAC Name5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
SMILESCCCCCCO.COc1cc(CN2CC(N(C)C)C2)ccc1Cn1ccc2nc(N)nc(N)c21
InChIInChI=1S/C20H27N7O.C6H14O/c1-25(2)15-11-26(12-15)9-13-4-5-14(17(8-13)28-3)10-27-7-6-16-18(27)19(21)24-20(22)23-16;1-2-3-4-5-6-7/h4-8,15H,9-12H2,1-3H3,(H4,21,22,23,24);7H,2-6H2,1H3
InChIKeyJHQISHYBAWUGKI-UHFFFAOYSA-N
XLogP2.96
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-[(4-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400377
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400424
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
CID 171548676
[(2S)-1-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
CID 171548699
5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
CID 175219968
1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 171548688
5-[[2-methoxy-4-[[3-methyl-3-[1-(methylamino)cyclopropyl]azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400468
hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813267
5-[[2-methoxy-4-[(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155453231
1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 129103799
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol?
The IUPAC name of 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol (CID 155741383) is 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol.
What is the SMILES notation for 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol?
The canonical SMILES for 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol is CCCCCCO.COc1cc(CN2CC(N(C)C)C2)ccc1Cn1ccc2nc(N)nc(N)c21.
What is the InChIKey of 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol?
The InChIKey is JHQISHYBAWUGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O.C6H14O/c1-25(2)15-11-26(12-15)9-13-4-5-14(17(8-13)28-3)10-27-7-6-16-18(27)19(21)24-20(22)23-16;1-2-3-4-5-6-7/h4-8,15H,9-12H2,1-3H3,(H4,21,22,23,24);7H,2-6H2,1H3.
What are the key properties of 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol?
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol has a molecular weight of 483.66 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol is sourced from PubChem (CID 155741383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).