8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid

C22H19ClN6O4S — CID 90991626

IUPAC8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid
SMILESC#CCNC(=O)c1sccc1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)O)ncc1Cl
InChIInChI=1S/C22H19ClN6O4S/c1-2-7-24-20(30)18-15(6-10-34-18)27-19-14(23)12-25-21(28-19)26-13-4-5-16-17(11-13)33-9-3-8-29(16)22(31)32/h1,4-6,10-12H,3,7-9H2,(H,24,30)(H,31,32)(H2,25,26,27,28)
InChIKeyWGLHNURQFAUULQ-UHFFFAOYSA-N
MW498.95 g/mol
LogP4.31
Rot. Bonds6

About 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid

8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid (PubChem CID 90991626) has the molecular formula C22H19ClN6O4S and a molecular weight of 498.95 g/mol. Its IUPAC name is 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid
PubChem CID90991626
Molecular FormulaC22H19ClN6O4S
Molecular Weight498.95 g/mol
Exact Mass498.09
IUPAC Name8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid
SMILESC#CCNC(=O)c1sccc1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)O)ncc1Cl
InChIInChI=1S/C22H19ClN6O4S/c1-2-7-24-20(30)18-15(6-10-34-18)27-19-14(23)12-25-21(28-19)26-13-4-5-16-17(11-13)33-9-3-8-29(16)22(31)32/h1,4-6,10-12H,3,7-9H2,(H,24,30)(H,31,32)(H2,25,26,27,28)
InChIKeyWGLHNURQFAUULQ-UHFFFAOYSA-N
XLogP4.31
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid with MolForge

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Related Compounds

3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
[3-[[5-chloro-2-[(5-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]thiophen-2-yl] N-methylcarbamate
CID 118273010
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetaldehyde
CID 87455209
2-N-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771628
3-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylthiophene-2-carboxamide
CID 86634004
7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156485
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
(E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one
CID 155694965
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
CID 66829613

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid?
The IUPAC name of 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid (CID 90991626) is 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid is C#CCNC(=O)c1sccc1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)O)ncc1Cl.
What is the InChIKey of 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid?
The InChIKey is WGLHNURQFAUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4S/c1-2-7-24-20(30)18-15(6-10-34-18)27-19-14(23)12-25-21(28-19)26-13-4-5-16-17(11-13)33-9-3-8-29(16)22(31)32/h1,4-6,10-12H,3,7-9H2,(H,24,30)(H,31,32)(H2,25,26,27,28).
What are the key properties of 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid?
8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid has a molecular weight of 498.95 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 90991626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).