5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide

C23H25FN6O3 — CID 164525682

IUPAC5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cc(CNc2ncc(-c3ccnc(N)n3)c3c2CCO3)ccc1F
InChIInChI=1S/C23H25FN6O3/c1-32-9-2-7-26-22(31)16-11-14(3-4-18(16)24)12-28-21-15-6-10-33-20(15)17(13-29-21)19-5-8-27-23(25)30-19/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H,26,31)(H,28,29)(H2,25,27,30)
InChIKeyNADGOODGCRXZFO-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.57
Rot. Bonds9

About 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide

5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide (PubChem CID 164525682) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide
PubChem CID164525682
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cc(CNc2ncc(-c3ccnc(N)n3)c3c2CCO3)ccc1F
InChIInChI=1S/C23H25FN6O3/c1-32-9-2-7-26-22(31)16-11-14(3-4-18(16)24)12-28-21-15-6-10-33-20(15)17(13-29-21)19-5-8-27-23(25)30-19/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H,26,31)(H,28,29)(H2,25,27,30)
InChIKeyNADGOODGCRXZFO-UHFFFAOYSA-N
XLogP2.57
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
The IUPAC name of 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide (CID 164525682) is 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cc(CNc2ncc(-c3ccnc(N)n3)c3c2CCO3)ccc1F.
What is the InChIKey of 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
The InChIKey is NADGOODGCRXZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-32-9-2-7-26-22(31)16-11-14(3-4-18(16)24)12-28-21-15-6-10-33-20(15)17(13-29-21)19-5-8-27-23(25)30-19/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H,26,31)(H,28,29)(H2,25,27,30).
What are the key properties of 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide has a molecular weight of 452.49 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluoro-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 164525682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).