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

C20H32FN5 — CID 74767476

IUPAC2-butyl-7-[5-[(3S)-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-/m0/s1
InChIKeyKRSBEXDSLZJPCB-HNNXBMFYSA-N
MW361.51 g/mol
LogP3.95
Rot. Bonds9

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

2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 74767476) has the molecular formula C20H32FN5 and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID74767476
Molecular FormulaC20H32FN5
Molecular Weight361.51 g/mol
Exact Mass361.26
IUPAC Name2-butyl-7-[5-[(3S)-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-/m0/s1
InChIKeyKRSBEXDSLZJPCB-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 74767476) is 2-butyl-7-[5-[(3S)-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-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[5-[(3S)-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-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KRSBEXDSLZJPCB-HNNXBMFYSA-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-/m0/s1.
What are the key properties of 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
2-butyl-7-[5-[(3S)-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-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 74767476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).