2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C21H20ClFN6O2 — CID 50898348

IUPAC2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl
InChIInChI=1S/C21H20ClFN6O2/c1-24-20(30)13-4-2-5-15(23)18(13)28-19-14(22)11-26-21(29-19)27-12-6-7-16-17(10-12)31-9-3-8-25-16/h2,4-7,10-11,25H,3,8-9H2,1H3,(H,24,30)(H2,26,27,28,29)
InChIKeyBMHPQMHATYLSKA-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.31
Rot. Bonds5

About 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 50898348) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID50898348
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl
InChIInChI=1S/C21H20ClFN6O2/c1-24-20(30)13-4-2-5-15(23)18(13)28-19-14(22)11-26-21(29-19)27-12-6-7-16-17(10-12)31-9-3-8-25-16/h2,4-7,10-11,25H,3,8-9H2,1H3,(H,24,30)(H2,26,27,28,29)
InChIKeyBMHPQMHATYLSKA-UHFFFAOYSA-N
XLogP4.31
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 50898348) is 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is BMHPQMHATYLSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-24-20(30)13-4-2-5-15(23)18(13)28-19-14(22)11-26-21(29-19)27-12-6-7-16-17(10-12)31-9-3-8-25-16/h2,4-7,10-11,25H,3,8-9H2,1H3,(H,24,30)(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 442.88 g/mol, XLogP of 4.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 50898348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).