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

C28H36FN5O — CID 118416646

IUPAC2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCN1CCC(F)CC1)cn2COCc1ccccc1
InChIInChI=1S/C28H36FN5O/c1-2-3-13-25-31-26-23(12-8-5-9-16-33-17-14-24(29)15-18-33)19-34(27(26)28(30)32-25)21-35-20-22-10-6-4-7-11-22/h4,6-7,10-11,19,24H,2-3,5,9,13-18,20-21H2,1H3,(H2,30,31,32)
InChIKeySVEJJEVTIINDIB-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.10
Rot. Bonds10

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

2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 118416646) has the molecular formula C28H36FN5O and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID118416646
Molecular FormulaC28H36FN5O
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC Name2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)c(C#CCCCN1CCC(F)CC1)cn2COCc1ccccc1
InChIInChI=1S/C28H36FN5O/c1-2-3-13-25-31-26-23(12-8-5-9-16-33-17-14-24(29)15-18-33)19-34(27(26)28(30)32-25)21-35-20-22-10-6-4-7-11-22/h4,6-7,10-11,19,24H,2-3,5,9,13-18,20-21H2,1H3,(H2,30,31,32)
InChIKeySVEJJEVTIINDIB-UHFFFAOYSA-N
XLogP5.10
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
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-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 118416646) is 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is CCCCc1nc(N)c2c(n1)c(C#CCCCN1CCC(F)CC1)cn2COCc1ccccc1.
What is the InChIKey of 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is SVEJJEVTIINDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O/c1-2-3-13-25-31-26-23(12-8-5-9-16-33-17-14-24(29)15-18-33)19-34(27(26)28(30)32-25)21-35-20-22-10-6-4-7-11-22/h4,6-7,10-11,19,24H,2-3,5,9,13-18,20-21H2,1H3,(H2,30,31,32).
What are the key properties of 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 477.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pent-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118416646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).