7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one

C19H18ClN5OS — CID 154035625

IUPAC7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4cccs4)n3)ccc21
InChIInChI=1S/C19H18ClN5OS/c1-25-15-8-7-13(10-12(15)4-2-6-17(25)26)22-19-21-11-14(20)18(24-19)23-16-5-3-9-27-16/h3,5,7-11H,2,4,6H2,1H3,(H2,21,22,23,24)
InChIKeyVWGWWOAYSNADGP-UHFFFAOYSA-N
MW399.91 g/mol
LogP4.98
Rot. Bonds4

About 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one

7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 154035625) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID154035625
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4cccs4)n3)ccc21
InChIInChI=1S/C19H18ClN5OS/c1-25-15-8-7-13(10-12(15)4-2-6-17(25)26)22-19-21-11-14(20)18(24-19)23-16-5-3-9-27-16/h3,5,7-11H,2,4,6H2,1H3,(H2,21,22,23,24)
InChIKeyVWGWWOAYSNADGP-UHFFFAOYSA-N
XLogP4.98
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 154035625) is 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one is CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4cccs4)n3)ccc21.
What is the InChIKey of 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is VWGWWOAYSNADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-25-15-8-7-13(10-12(15)4-2-6-17(25)26)22-19-21-11-14(20)18(24-19)23-16-5-3-9-27-16/h3,5,7-11H,2,4,6H2,1H3,(H2,21,22,23,24).
What are the key properties of 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 399.91 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 154035625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).