7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine

C27H35N5O — CID 118416628

IUPAC7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCN1CCC1)c(C)n2COCc1ccccc1
InChIInChI=1S/C27H35N5O/c1-3-4-15-24-29-25-23(14-9-6-10-16-31-17-11-18-31)21(2)32(26(25)27(28)30-24)20-33-19-22-12-7-5-8-13-22/h5,7-8,12-13H,3-4,6,10-11,15-20H2,1-2H3,(H2,28,29,30)
InChIKeyMXWFICSPUQSNOG-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.68
Rot. Bonds10

About 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine

7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 118416628) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID118416628
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCN1CCC1)c(C)n2COCc1ccccc1
InChIInChI=1S/C27H35N5O/c1-3-4-15-24-29-25-23(14-9-6-10-16-31-17-11-18-31)21(2)32(26(25)27(28)30-24)20-33-19-22-12-7-5-8-13-22/h5,7-8,12-13H,3-4,6,10-11,15-20H2,1-2H3,(H2,28,29,30)
InChIKeyMXWFICSPUQSNOG-UHFFFAOYSA-N
XLogP4.68
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 118416628) is 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is CCCCc1nc(N)c2c(n1)c(C#CCCCN1CCC1)c(C)n2COCc1ccccc1.
What is the InChIKey of 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is MXWFICSPUQSNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-3-4-15-24-29-25-23(14-9-6-10-16-31-17-11-18-31)21(2)32(26(25)27(28)30-24)20-33-19-22-12-7-5-8-13-22/h5,7-8,12-13H,3-4,6,10-11,15-20H2,1-2H3,(H2,28,29,30).
What are the key properties of 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 445.61 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(azetidin-1-yl)pent-1-ynyl]-2-butyl-6-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118416628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).