N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C21H26FN5O2 — CID 163928565

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1C=C(C2=CNC(C)(NCc3c(F)ccc4c3CCO4)N3C=NNC23)CCO1
InChIInChI=1S/C21H26FN5O2/c1-13-9-14(5-7-28-13)16-10-23-21(2,27-12-25-26-20(16)27)24-11-17-15-6-8-29-19(15)4-3-18(17)22/h3-4,9-10,12-13,20,23-24,26H,5-8,11H2,1-2H3
InChIKeyRGQZNTCYCQYFPL-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.92
Rot. Bonds4

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 163928565) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID163928565
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1C=C(C2=CNC(C)(NCc3c(F)ccc4c3CCO4)N3C=NNC23)CCO1
InChIInChI=1S/C21H26FN5O2/c1-13-9-14(5-7-28-13)16-10-23-21(2,27-12-25-26-20(16)27)24-11-17-15-6-8-29-19(15)4-3-18(17)22/h3-4,9-10,12-13,20,23-24,26H,5-8,11H2,1-2H3
InChIKeyRGQZNTCYCQYFPL-UHFFFAOYSA-N
XLogP1.92
TPSA70.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Related Compounds

2-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-one
CID 141763947
2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-one
CID 141763962
4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 155030860
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 155030872
N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide
CID 155065028
(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine
CID 155135169
(12R)-7-ethenyl-18-fluoro-5-methanimidoyl-10,14-dioxa-3,5-diazatetracyclo[10.6.1.04,9.015,19]nonadeca-1(18),4(9),7,15(19),16-pentaen-6-imine
CID 164775517
N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide
CID 166785568
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 166785603
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine
CID 166873759
1-[(8E)-8-(2,5-dimethyl-1H-pyrazol-3-ylidene)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,3-dihydropyrido[1,2-c]pyrimidin-2-yl]-2,2,2-trifluoroethanamine
CID 172213107
cyclopropyl-[(8Z)-8-(2,5-dimethyl-1H-pyrazol-3-ylidene)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,3-dihydropyrido[1,2-c]pyrimidin-2-yl]methanamine
CID 172213108

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 163928565) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC1C=C(C2=CNC(C)(NCc3c(F)ccc4c3CCO4)N3C=NNC23)CCO1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is RGQZNTCYCQYFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13-9-14(5-7-28-13)16-10-23-21(2,27-12-25-26-20(16)27)24-11-17-15-6-8-29-19(15)4-3-18(17)22/h3-4,9-10,12-13,20,23-24,26H,5-8,11H2,1-2H3.
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 399.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 163928565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).