8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide

C34H31ClF2N8O3 — CID 87458375

IUPAC8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(F)cc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl.Nc1ccc2c(c1)NC(=O)CCC2
InChIInChI=1S/C24H19ClF2N6O2.C10H12N2O/c1-2-8-28-23(35)16-9-14(26)10-18(27)21(16)32-22-17(25)12-29-24(33-22)30-15-7-6-13-4-3-5-20(34)31-19(13)11-15;11-8-5-4-7-2-1-3-10(13)12-9(7)6-8/h1,6-7,9-12H,3-5,8H2,(H,28,35)(H,31,34)(H2,29,30,32,33);4-6H,1-3,11H2,(H,12,13)
InChIKeyWLGBUVQKYYNWES-UHFFFAOYSA-N
MW673.12 g/mol
LogP6.08
Rot. Bonds6

About 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide

8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide (PubChem CID 87458375) has the molecular formula C34H31ClF2N8O3 and a molecular weight of 673.12 g/mol. Its IUPAC name is 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide
PubChem CID87458375
Molecular FormulaC34H31ClF2N8O3
Molecular Weight673.12 g/mol
Exact Mass672.22
IUPAC Name8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(F)cc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl.Nc1ccc2c(c1)NC(=O)CCC2
InChIInChI=1S/C24H19ClF2N6O2.C10H12N2O/c1-2-8-28-23(35)16-9-14(26)10-18(27)21(16)32-22-17(25)12-29-24(33-22)30-15-7-6-13-4-3-5-20(34)31-19(13)11-15;11-8-5-4-7-2-1-3-10(13)12-9(7)6-8/h1,6-7,9-12H,3-5,8H2,(H,28,35)(H,31,34)(H2,29,30,32,33);4-6H,1-3,11H2,(H,12,13)
InChIKeyWLGBUVQKYYNWES-UHFFFAOYSA-N
XLogP6.08
TPSA163.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide?
The IUPAC name of 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide (CID 87458375) is 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide?
The canonical SMILES for 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc(F)cc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl.Nc1ccc2c(c1)NC(=O)CCC2.
What is the InChIKey of 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide?
The InChIKey is WLGBUVQKYYNWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N6O2.C10H12N2O/c1-2-8-28-23(35)16-9-14(26)10-18(27)21(16)32-22-17(25)12-29-24(33-22)30-15-7-6-13-4-3-5-20(34)31-19(13)11-15;11-8-5-4-7-2-1-3-10(13)12-9(7)6-8/h1,6-7,9-12H,3-5,8H2,(H,28,35)(H,31,34)(H2,29,30,32,33);4-6H,1-3,11H2,(H,12,13).
What are the key properties of 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide?
8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide has a molecular weight of 673.12 g/mol, XLogP of 6.08, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one;2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 87458375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).