5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C25H36N6O — CID 159669949

IUPAC5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCCCC4)cc3OC)c12
InChIInChI=1S/C25H36N6O/c1-3-4-6-12-27-24-23-21(28-25(26)29-24)11-15-31(23)18-20-10-9-19(16-22(20)32-2)17-30-13-7-5-8-14-30/h9-11,15-16H,3-8,12-14,17-18H2,1-2H3,(H3,26,27,28,29)
InChIKeyQAGWBUXJOMYKAR-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.66
Rot. Bonds10

About 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 159669949) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID159669949
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCCCC4)cc3OC)c12
InChIInChI=1S/C25H36N6O/c1-3-4-6-12-27-24-23-21(28-25(26)29-24)11-15-31(23)18-20-10-9-19(16-22(20)32-2)17-30-13-7-5-8-14-30/h9-11,15-16H,3-8,12-14,17-18H2,1-2H3,(H3,26,27,28,29)
InChIKeyQAGWBUXJOMYKAR-UHFFFAOYSA-N
XLogP4.66
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
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-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
CID 145302023
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-[[3-methyl-3-[1-(methylamino)cyclopropyl]azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400468
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
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155741484
4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 129073209
5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
CID 175219968
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
CID 171654029

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 159669949) is 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCCCC4)cc3OC)c12.
What is the InChIKey of 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QAGWBUXJOMYKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-3-4-6-12-27-24-23-21(28-25(26)29-24)11-15-31(23)18-20-10-9-19(16-22(20)32-2)17-30-13-7-5-8-14-30/h9-11,15-16H,3-8,12-14,17-18H2,1-2H3,(H3,26,27,28,29).
What are the key properties of 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 436.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159669949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).