2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C20H32FN5 — CID 74767477

IUPAC2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2[nH]c(C)c(CCCCCN3CC[C@@H](F)C3)c2n1
InChIInChI=1S/C20H32FN5/c1-3-4-9-17-24-18-16(14(2)23-19(18)20(22)25-17)8-6-5-7-11-26-12-10-15(21)13-26/h15,23H,3-13H2,1-2H3,(H2,22,24,25)/t15-/m1/s1
InChIKeyKRSBEXDSLZJPCB-OAHLLOKOSA-N
MW361.51 g/mol
LogP3.95
Rot. Bonds9

About 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 74767477) has the molecular formula C20H32FN5 and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID74767477
Molecular FormulaC20H32FN5
Molecular Weight361.51 g/mol
Exact Mass361.26
IUPAC Name2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2[nH]c(C)c(CCCCCN3CC[C@@H](F)C3)c2n1
InChIInChI=1S/C20H32FN5/c1-3-4-9-17-24-18-16(14(2)23-19(18)20(22)25-17)8-6-5-7-11-26-12-10-15(21)13-26/h15,23H,3-13H2,1-2H3,(H2,22,24,25)/t15-/m1/s1
InChIKeyKRSBEXDSLZJPCB-OAHLLOKOSA-N
XLogP3.95
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 74767476
2-butyl-6-methyl-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 74767149
(3S,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol
CID 118335943
(3R,5R)-1-[6-(4-amino-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)hexyl]piperidine-3,5-diol
CID 118336082
2-butyl-7-[6-(3-fluoropyrrolidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 118416681
4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 121463477
5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 129240062
(3S)-1-heptylpyrrolidin-3-amine
CID 81491543
(3S)-1-nonylpyrrolidin-3-amine
CID 115302510
(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)
CID 131733679
2-butyl-7-[6-(4-fluoropiperidin-1-yl)hex-1-ynyl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 118416687
4-fluoro-1-octylpiperidine
CID 130358850

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 74767477) is 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine is CCCCc1nc(N)c2[nH]c(C)c(CCCCCN3CC[C@@H](F)C3)c2n1.
What is the InChIKey of 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KRSBEXDSLZJPCB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H32FN5/c1-3-4-9-17-24-18-16(14(2)23-19(18)20(22)25-17)8-6-5-7-11-26-12-10-15(21)13-26/h15,23H,3-13H2,1-2H3,(H2,22,24,25)/t15-/m1/s1.
What are the key properties of 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 361.51 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 74767477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).