7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C27H30N6O — CID 68983541

IUPAC7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(Nc2nccc(-c3ccc4c(c3)CCCC(=O)N4)n2)ccc1N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C27H30N6O/c1-17-12-20(7-9-25(17)33-16-21-14-22(33)15-32(21)2)29-27-28-11-10-24(31-27)19-6-8-23-18(13-19)4-3-5-26(34)30-23/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,30,34)(H,28,29,31)/t21-,22-/m0/s1
InChIKeyCGYAPWIUFQULMZ-VXKWHMMOSA-N
MW454.58 g/mol
LogP4.36
Rot. Bonds4

About 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 68983541) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID68983541
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(Nc2nccc(-c3ccc4c(c3)CCCC(=O)N4)n2)ccc1N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C27H30N6O/c1-17-12-20(7-9-25(17)33-16-21-14-22(33)15-32(21)2)29-27-28-11-10-24(31-27)19-6-8-23-18(13-19)4-3-5-26(34)30-23/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,30,34)(H,28,29,31)/t21-,22-/m0/s1
InChIKeyCGYAPWIUFQULMZ-VXKWHMMOSA-N
XLogP4.36
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68989504
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580
N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 68989371
N-methyl-5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyridine-2-carboxamide
CID 68983580
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 68986806
2-cyclopropyl-2-[4-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 68988068
4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68983892
1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 68987479
4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68985183
7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68984008
N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68987485
7-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68985177

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 68983541) is 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cc(Nc2nccc(-c3ccc4c(c3)CCCC(=O)N4)n2)ccc1N1C[C@@H]2C[C@H]1CN2C.
What is the InChIKey of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is CGYAPWIUFQULMZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H30N6O/c1-17-12-20(7-9-25(17)33-16-21-14-22(33)15-32(21)2)29-27-28-11-10-24(31-27)19-6-8-23-18(13-19)4-3-5-26(34)30-23/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,30,34)(H,28,29,31)/t21-,22-/m0/s1.
What are the key properties of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 454.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 68983541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).