N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide

C18H19FN6O3 — CID 157459556

IUPACN-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
SMILESCCC(=O)Nc1cnn2c(NC)cc(Nc3cc(F)cc4c3OCCO4)nc12
InChIInChI=1S/C18H19FN6O3/c1-3-16(26)23-12-9-21-25-15(20-2)8-14(24-18(12)25)22-11-6-10(19)7-13-17(11)28-5-4-27-13/h6-9,20H,3-5H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyQZOJRWQTVHIYSO-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.77
Rot. Bonds5

About N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide

N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide (PubChem CID 157459556) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
PubChem CID157459556
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC NameN-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
SMILESCCC(=O)Nc1cnn2c(NC)cc(Nc3cc(F)cc4c3OCCO4)nc12
InChIInChI=1S/C18H19FN6O3/c1-3-16(26)23-12-9-21-25-15(20-2)8-14(24-18(12)25)22-11-6-10(19)7-13-17(11)28-5-4-27-13/h6-9,20H,3-5H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyQZOJRWQTVHIYSO-UHFFFAOYSA-N
XLogP2.77
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide with MolForge

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Related Compounds

N-(2-methoxy-4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166630118
N-(4-morpholin-4-yl-2-propan-2-yloxyphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166630811
N-(2-ethoxy-4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166632148
US11084823, Example 34
CID 142429756
N-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 145992861
5-[(3R)-3-aminopiperidin-1-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166626908
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 19585362
US11084823, Example 40
CID 142429775
Cenacitinib
CID 156338076
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033891
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
CID 134807285
(13E,14E)-35-fluoro-17-(methylamino)-4-oxa-2,8-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,2)-benzenacyclononaphan-9-one
CID 155153541

Frequently Asked Questions

What is the IUPAC name of N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
The IUPAC name of N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide (CID 157459556) is N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide is CCC(=O)Nc1cnn2c(NC)cc(Nc3cc(F)cc4c3OCCO4)nc12.
What is the InChIKey of N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
The InChIKey is QZOJRWQTVHIYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c1-3-16(26)23-12-9-21-25-15(20-2)8-14(24-18(12)25)22-11-6-10(19)7-13-17(11)28-5-4-27-13/h6-9,20H,3-5H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide?
N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide has a molecular weight of 386.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 157459556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).