N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine

C17H20FN5 — CID 664284

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
SMILESCCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C17H20FN5/c1-2-23-7-3-4-12(23)9-19-17-16-15(20-10-21-17)13-8-11(18)5-6-14(13)22-16/h5-6,8,10,12,22H,2-4,7,9H2,1H3,(H,19,20,21)
InChIKeyHTCJXUVQHIRXAM-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.15
Rot. Bonds4

About N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine

N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 664284) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID664284
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
SMILESCCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C17H20FN5/c1-2-23-7-3-4-12(23)9-19-17-16-15(20-10-21-17)13-8-11(18)5-6-14(13)22-16/h5-6,8,10,12,22H,2-4,7,9H2,1H3,(H,19,20,21)
InChIKeyHTCJXUVQHIRXAM-UHFFFAOYSA-N
XLogP3.15
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine (CID 664284) is N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine is CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is HTCJXUVQHIRXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c1-2-23-7-3-4-12(23)9-19-17-16-15(20-10-21-17)13-8-11(18)5-6-14(13)22-16/h5-6,8,10,12,22H,2-4,7,9H2,1H3,(H,19,20,21).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 313.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 664284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).