5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H21FN6O3 — CID 154678698

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NCC(C)F)cnn12
InChIInChI=1S/C19H21FN6O3/c1-11(20)9-22-19(27)12-10-23-26-16(21-2)8-15(25-18(12)26)24-13-4-3-5-14-17(13)29-7-6-28-14/h3-5,8,10-11,21H,6-7,9H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyPEVSNSWNCCRYCM-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.37
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154678698) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID154678698
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NCC(C)F)cnn12
InChIInChI=1S/C19H21FN6O3/c1-11(20)9-22-19(27)12-10-23-26-16(21-2)8-15(25-18(12)26)24-13-4-3-5-14-17(13)29-7-6-28-14/h3-5,8,10-11,21H,6-7,9H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyPEVSNSWNCCRYCM-UHFFFAOYSA-N
XLogP2.37
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-5,5-difluoropentanamide
CID 159200583
3-cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
CID 157078567
5-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678781
5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 165107314
N-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide
CID 162244837
5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 165075205
N-[(2S)-3-hydroxy-2-methylpropyl]-7-(methylamino)-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450221
5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678724
5-[(1-cyclohexyl-2-oxo-3-pyridinyl)amino]-N-[(2R)-3-hydroxy-2-methylpropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449798
1-cyclobutyl-3-[5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-7-[[8-[[7-(methylamino)-3-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 156737849
N-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678692
N-[5-(3,4-dihydro-2H-chromen-5-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide
CID 158925724

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154678698) is 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccc3c2OCCO3)nc2c(C(=O)NCC(C)F)cnn12.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PEVSNSWNCCRYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-11(20)9-22-19(27)12-10-23-26-16(21-2)8-15(25-18(12)26)24-13-4-3-5-14-17(13)29-7-6-28-14/h3-5,8,10-11,21H,6-7,9H2,1-2H3,(H,22,27)(H,24,25).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-fluoropropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154678698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).