[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

C21H23ClN6O3S — CID 118273010

IUPAC[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
SMILESCCN1CCCOc2ccc(Nc3ncc(Cl)c(Nc4ccsc4OC(=O)NC)n3)cc21
InChIInChI=1S/C21H23ClN6O3S/c1-3-28-8-4-9-30-17-6-5-13(11-16(17)28)25-20-24-12-14(22)18(27-20)26-15-7-10-32-19(15)31-21(29)23-2/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeySZYRCUNDBNKNGV-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.01
Rot. Bonds6

About [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

[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 (PubChem CID 118273010) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118273010
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Name[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
SMILESCCN1CCCOc2ccc(Nc3ncc(Cl)c(Nc4ccsc4OC(=O)NC)n3)cc21
InChIInChI=1S/C21H23ClN6O3S/c1-3-28-8-4-9-30-17-6-5-13(11-16(17)28)25-20-24-12-14(22)18(27-20)26-15-7-10-32-19(15)31-21(29)23-2/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeySZYRCUNDBNKNGV-UHFFFAOYSA-N
XLogP5.01
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663
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
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
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87455133
2-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-1-ethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
CID 91120896
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-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate
CID 67264479
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-5-fluoro-N-methylbenzamide
CID 66829715
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN1CCCOc2ccc(Nc3ncc(Cl)c(Nc4ccsc4OC(=O)NC)n3)cc21.
What is the InChIKey of [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?
The InChIKey is SZYRCUNDBNKNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-3-28-8-4-9-30-17-6-5-13(11-16(17)28)25-20-24-12-14(22)18(27-20)26-15-7-10-32-19(15)31-21(29)23-2/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,23,29)(H2,24,25,26,27).
What are the key properties of [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?
[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 has a molecular weight of 474.97 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118273010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).