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

C25H37N7O — CID 129099320

IUPAC5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C)CC4)ccc3OC)c12
InChIInChI=1S/C25H37N7O/c1-4-5-6-10-27-24-23-21(28-25(26)29-24)9-11-32(23)18-20-16-19(7-8-22(20)33-3)17-31-14-12-30(2)13-15-31/h7-9,11,16H,4-6,10,12-15,17-18H2,1-3H3,(H3,26,27,28,29)
InChIKeyAJEKHLSHJFYFLQ-UHFFFAOYSA-N
MW451.62 g/mol
LogP3.42
Rot. Bonds10

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

5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 129099320) has the molecular formula C25H37N7O and a molecular weight of 451.62 g/mol. Its IUPAC name is 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID129099320
Molecular FormulaC25H37N7O
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC Name5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C)CC4)ccc3OC)c12
InChIInChI=1S/C25H37N7O/c1-4-5-6-10-27-24-23-21(28-25(26)29-24)9-11-32(23)18-20-16-19(7-8-22(20)33-3)17-31-14-12-30(2)13-15-31/h7-9,11,16H,4-6,10,12-15,17-18H2,1-3H3,(H3,26,27,28,29)
InChIKeyAJEKHLSHJFYFLQ-UHFFFAOYSA-N
XLogP3.42
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 129099320) is 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C)CC4)ccc3OC)c12.
What is the InChIKey of 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is AJEKHLSHJFYFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O/c1-4-5-6-10-27-24-23-21(28-25(26)29-24)9-11-32(23)18-20-16-19(7-8-22(20)33-3)17-31-14-12-30(2)13-15-31/h7-9,11,16H,4-6,10,12-15,17-18H2,1-3H3,(H3,26,27,28,29).
What are the key properties of 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 451.62 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 129099320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).