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

C29H38FN5O — CID 118416687

IUPAC2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCCN1CCC(F)CC1)cn2COCc1ccccc1
InChIInChI=1S/C29H38FN5O/c1-2-3-14-26-32-27-24(13-9-4-5-10-17-34-18-15-25(30)16-19-34)20-35(28(27)29(31)33-26)22-36-21-23-11-7-6-8-12-23/h6-8,11-12,20,25H,2-5,10,14-19,21-22H2,1H3,(H2,31,32,33)
InChIKeyISWSHLSGVJLAJW-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.49
Rot. Bonds11

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

2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 118416687) has the molecular formula C29H38FN5O and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID118416687
Molecular FormulaC29H38FN5O
Molecular Weight491.66 g/mol
Exact Mass491.31
IUPAC Name2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCCN1CCC(F)CC1)cn2COCc1ccccc1
InChIInChI=1S/C29H38FN5O/c1-2-3-14-26-32-27-24(13-9-4-5-10-17-34-18-15-25(30)16-19-34)20-35(28(27)29(31)33-26)22-36-21-23-11-7-6-8-12-23/h6-8,11-12,20,25H,2-5,10,14-19,21-22H2,1H3,(H2,31,32,33)
InChIKeyISWSHLSGVJLAJW-UHFFFAOYSA-N
XLogP5.49
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.49
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 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 118416687) is 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is CCCCc1nc(N)c2c(n1)c(C#CCCCCN1CCC(F)CC1)cn2COCc1ccccc1.
What is the InChIKey of 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is ISWSHLSGVJLAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O/c1-2-3-14-26-32-27-24(13-9-4-5-10-17-34-18-15-25(30)16-19-34)20-35(28(27)29(31)33-26)22-36-21-23-11-7-6-8-12-23/h6-8,11-12,20,25H,2-5,10,14-19,21-22H2,1H3,(H2,31,32,33).
What are the key properties of 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 491.66 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118416687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).