7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one

C23H27FN6O2 — CID 121375451

IUPAC7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CCCN(C)C4=O)ncc2F)C1
InChIInChI=1S/C23H27FN6O2/c1-3-20(31)30-11-5-7-17(14-30)26-21-19(24)13-25-23(28-21)27-16-8-9-18-15(12-16)6-4-10-29(2)22(18)32/h3,8-9,12-13,17H,1,4-7,10-11,14H2,2H3,(H2,25,26,27,28)/t17-/m1/s1
InChIKeyZYAJVKXANYTSPE-QGZVFWFLSA-N
MW438.51 g/mol
LogP2.97
Rot. Bonds5

About 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one

7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 121375451) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID121375451
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CCCN(C)C4=O)ncc2F)C1
InChIInChI=1S/C23H27FN6O2/c1-3-20(31)30-11-5-7-17(14-30)26-21-19(24)13-25-23(28-21)27-16-8-9-18-15(12-16)6-4-10-29(2)22(18)32/h3,8-9,12-13,17H,1,4-7,10-11,14H2,2H3,(H2,25,26,27,28)/t17-/m1/s1
InChIKeyZYAJVKXANYTSPE-QGZVFWFLSA-N
XLogP2.97
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one (CID 121375451) is 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CCCN(C)C4=O)ncc2F)C1.
What is the InChIKey of 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is ZYAJVKXANYTSPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-3-20(31)30-11-5-7-17(14-30)26-21-19(24)13-25-23(28-21)27-16-8-9-18-15(12-16)6-4-10-29(2)22(18)32/h3,8-9,12-13,17H,1,4-7,10-11,14H2,2H3,(H2,25,26,27,28)/t17-/m1/s1.
What are the key properties of 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one?
7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 438.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 121375451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).