2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

C17H17ClFN5 — CID 142126045

IUPAC2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCCC1N=C(Nc2nc(Cl)nc3c2CNCC3)c2cc(F)ccc21
InChIInChI=1S/C17H17ClFN5/c1-2-13-10-4-3-9(19)7-11(10)15(21-13)23-16-12-8-20-6-5-14(12)22-17(18)24-16/h3-4,7,13,20H,2,5-6,8H2,1H3,(H,21,22,23,24)
InChIKeyNKOHPYRAVBODBZ-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.24
Rot. Bonds2

About 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 142126045) has the molecular formula C17H17ClFN5 and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
PubChem CID142126045
Molecular FormulaC17H17ClFN5
Molecular Weight345.81 g/mol
Exact Mass345.12
IUPAC Name2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
SMILESCCC1N=C(Nc2nc(Cl)nc3c2CNCC3)c2cc(F)ccc21
InChIInChI=1S/C17H17ClFN5/c1-2-13-10-4-3-9(19)7-11(10)15(21-13)23-16-12-8-20-6-5-14(12)22-17(18)24-16/h3-4,7,13,20H,2,5-6,8H2,1H3,(H,21,22,23,24)
InChIKeyNKOHPYRAVBODBZ-UHFFFAOYSA-N
XLogP3.24
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Revaprazan
CID 204104
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
Revaprazan Hydrochloride
CID 204103
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5H-Benzo(6,7)cyclohepta(1,2-d)pyrimidin-2-amine, 4-((3R)-3-amino-1-pyrrolidinyl)-6,7-dihydro-
CID 25068753
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071004
A-940894
CID 25071319
6-(Piperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25071940
6-[3-(Methylamino)azetidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25101945

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (CID 142126045) is 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is CCC1N=C(Nc2nc(Cl)nc3c2CNCC3)c2cc(F)ccc21.
What is the InChIKey of 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is NKOHPYRAVBODBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5/c1-2-13-10-4-3-9(19)7-11(10)15(21-13)23-16-12-8-20-6-5-14(12)22-17(18)24-16/h3-4,7,13,20H,2,5-6,8H2,1H3,(H,21,22,23,24).
What are the key properties of 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?
2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 345.81 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142126045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).