N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine

C20H19FN4O2 — CID 2009604

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2[nH]c2ccc(F)cc23)cc1OC
InChIInChI=1S/C20H19FN4O2/c1-26-16-6-3-12(9-17(16)27-2)7-8-22-20-19-18(23-11-24-20)14-10-13(21)4-5-15(14)25-19/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyMGCVHURXTZRGKB-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 2009604) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID2009604
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2[nH]c2ccc(F)cc23)cc1OC
InChIInChI=1S/C20H19FN4O2/c1-26-16-6-3-12(9-17(16)27-2)7-8-22-20-19-18(23-11-24-20)14-10-13(21)4-5-15(14)25-19/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyMGCVHURXTZRGKB-UHFFFAOYSA-N
XLogP3.92
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
CID 2005544
8-methoxy-N-[2-(2-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 939389
N-[2-(4-fluorophenyl)ethyl]-7,8-dimethoxyquinazolin-4-amine
CID 110431423
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859723
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22541708
6-[2-(3,4-dimethoxyphenyl)ethylamino]-9-methyl-7H-purin-8-one
CID 163344791
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 3799067
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylquinazolin-4-amine
CID 21002609

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine (CID 2009604) is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine is COc1ccc(CCNc2ncnc3c2[nH]c2ccc(F)cc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is MGCVHURXTZRGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-26-16-6-3-12(9-17(16)27-2)7-8-22-20-19-18(23-11-24-20)14-10-13(21)4-5-15(14)25-19/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 366.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 2009604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).