2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C20H32FN5 — CID 157181017

IUPAC2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)C(CCCCCN1CCC(F)CC1)=NC2
InChIInChI=1S/C20H32FN5/c1-2-3-8-18-24-19-16(20(22)25-18)14-23-17(19)7-5-4-6-11-26-12-9-15(21)10-13-26/h15H,2-14H2,1H3,(H2,22,24,25)
InChIKeyAOOLHIRHKUUGML-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.70
Rot. Bonds9

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

2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 157181017) has the molecular formula C20H32FN5 and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID157181017
Molecular FormulaC20H32FN5
Molecular Weight361.51 g/mol
Exact Mass361.26
IUPAC Name2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)C(CCCCCN1CCC(F)CC1)=NC2
InChIInChI=1S/C20H32FN5/c1-2-3-8-18-24-19-16(20(22)25-18)14-23-17(19)7-5-4-6-11-26-12-9-15(21)10-13-26/h15H,2-14H2,1H3,(H2,22,24,25)
InChIKeyAOOLHIRHKUUGML-UHFFFAOYSA-N
XLogP3.70
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
4-N-butyl-6-methyl-5-pentylpyrimidine-2,4-diamine
CID 135271007
5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 135271008
4-N-butyl-5-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271012
4-N-butyl-5-[3-(diethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271022
4-N-butyl-6-methyl-5-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 135271028
4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 135271038
4-N-butyl-6-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
CID 135271045
4-N-butyl-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 137381340
4-N-butyl-6-methyl-5-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine;trihydrochloride
CID 137658022
5-(5-aminopentyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
CID 155512682
4-N-butyl-5-(3-cyclohexylpropyl)-6-methylpyrimidine-2,4-diamine
CID 135271021

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 157181017) is 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine is CCCCc1nc(N)c2c(n1)C(CCCCCN1CCC(F)CC1)=NC2.
What is the InChIKey of 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AOOLHIRHKUUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5/c1-2-3-8-18-24-19-16(20(22)25-18)14-23-17(19)7-5-4-6-11-26-12-9-15(21)10-13-26/h15H,2-14H2,1H3,(H2,22,24,25).
What are the key properties of 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 361.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157181017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).