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

C28H36FN5O — CID 118416681

IUPAC2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCCN1CCC(F)C1)cn2COCc1ccccc1
InChIInChI=1S/C28H36FN5O/c1-2-3-14-25-31-26-23(13-9-4-5-10-16-33-17-15-24(29)19-33)18-34(27(26)28(30)32-25)21-35-20-22-11-7-6-8-12-22/h6-8,11-12,18,24H,2-5,10,14-17,19-21H2,1H3,(H2,30,31,32)
InChIKeyKVLVZVPTZZQEQO-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.10
Rot. Bonds11

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

2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 118416681) has the molecular formula C28H36FN5O and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID118416681
Molecular FormulaC28H36FN5O
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC Name2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCCN1CCC(F)C1)cn2COCc1ccccc1
InChIInChI=1S/C28H36FN5O/c1-2-3-14-25-31-26-23(13-9-4-5-10-16-33-17-15-24(29)19-33)18-34(27(26)28(30)32-25)21-35-20-22-11-7-6-8-12-22/h6-8,11-12,18,24H,2-5,10,14-17,19-21H2,1H3,(H2,30,31,32)
InChIKeyKVLVZVPTZZQEQO-UHFFFAOYSA-N
XLogP5.10
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.10
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-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 118416681) is 2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is CCCCc1nc(N)c2c(n1)c(C#CCCCCN1CCC(F)C1)cn2COCc1ccccc1.
What is the InChIKey of 2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KVLVZVPTZZQEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O/c1-2-3-14-25-31-26-23(13-9-4-5-10-16-33-17-15-24(29)19-33)18-34(27(26)28(30)32-25)21-35-20-22-11-7-6-8-12-22/h6-8,11-12,18,24H,2-5,10,14-17,19-21H2,1H3,(H2,30,31,32).
What are the key properties of 2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 477.63 g/mol, XLogP of 5.10, 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-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118416681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).