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

C24H34N6O — CID 144954877

IUPAC5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCCC4)ccc3OC)c12
InChIInChI=1S/C24H34N6O/c1-3-4-5-11-26-23-22-20(27-24(25)28-23)10-14-30(22)17-19-15-18(8-9-21(19)31-2)16-29-12-6-7-13-29/h8-10,14-15H,3-7,11-13,16-17H2,1-2H3,(H3,25,26,27,28)
InChIKeyMDFYNIHUUONMFW-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.27
Rot. Bonds10

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

5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 144954877) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID144954877
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCCC4)ccc3OC)c12
InChIInChI=1S/C24H34N6O/c1-3-4-5-11-26-23-22-20(27-24(25)28-23)10-14-30(22)17-19-15-18(8-9-21(19)31-2)16-29-12-6-7-13-29/h8-10,14-15H,3-7,11-13,16-17H2,1-2H3,(H3,25,26,27,28)
InChIKeyMDFYNIHUUONMFW-UHFFFAOYSA-N
XLogP4.27
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 144954877) is 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCCC4)ccc3OC)c12.
What is the InChIKey of 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is MDFYNIHUUONMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-3-4-5-11-26-23-22-20(27-24(25)28-23)10-14-30(22)17-19-15-18(8-9-21(19)31-2)16-29-12-6-7-13-29/h8-10,14-15H,3-7,11-13,16-17H2,1-2H3,(H3,25,26,27,28).
What are the key properties of 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 422.58 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 144954877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).