(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H20N6O3 — CID 122289875

IUPAC(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(NCCNC(=O)[C@@H]2COc3ccccc3O2)cc(-n2cccn2)n1
InChIInChI=1S/C19H20N6O3/c1-13-23-17(11-18(24-13)25-10-4-7-22-25)20-8-9-21-19(26)16-12-27-14-5-2-3-6-15(14)28-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,21,26)(H,20,23,24)/t16-/m0/s1
InChIKeyAYBDOGPNUMXKAO-INIZCTEOSA-N
MW380.41 g/mol
LogP1.34
Rot. Bonds6

About (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122289875) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID122289875
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(NCCNC(=O)[C@@H]2COc3ccccc3O2)cc(-n2cccn2)n1
InChIInChI=1S/C19H20N6O3/c1-13-23-17(11-18(24-13)25-10-4-7-22-25)20-8-9-21-19(26)16-12-27-14-5-2-3-6-15(14)28-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,21,26)(H,20,23,24)/t16-/m0/s1
InChIKeyAYBDOGPNUMXKAO-INIZCTEOSA-N
XLogP1.34
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122290131
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337733
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122327576
2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122289833
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122295408
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974
3-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butanamide
CID 121072306
5-cyclopropyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122289896
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290062
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122289934
5-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122289913

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122289875) is (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(NCCNC(=O)[C@@H]2COc3ccccc3O2)cc(-n2cccn2)n1.
What is the InChIKey of (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AYBDOGPNUMXKAO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-13-23-17(11-18(24-13)25-10-4-7-22-25)20-8-9-21-19(26)16-12-27-14-5-2-3-6-15(14)28-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,21,26)(H,20,23,24)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 380.41 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122289875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).