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1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one

C27H31ClN6O2 — CID 153088931

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3CCCN)ncc1Cl
InChIInChI=1S/C27H31ClN6O2/c1-2-21(35)16-18-7-3-4-9-23(18)32-26-22(28)17-30-27(33-26)31-20-11-12-24-19(15-20)8-5-10-25(36)34(24)14-6-13-29/h3-4,7,9,11-12,15,17H,2,5-6,8,10,13-14,16,29H2,1H3,(H2,30,31,32,33)
InChIKeyVOTKUNKENZGCDF-UHFFFAOYSA-N
MW507.04 g/mol
LogP5.16
Rot. Bonds10

About 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one

1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 153088931) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID153088931
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3CCCN)ncc1Cl
InChIInChI=1S/C27H31ClN6O2/c1-2-21(35)16-18-7-3-4-9-23(18)32-26-22(28)17-30-27(33-26)31-20-11-12-24-19(15-20)8-5-10-25(36)34(24)14-6-13-29/h3-4,7,9,11-12,15,17H,2,5-6,8,10,13-14,16,29H2,1H3,(H2,30,31,32,33)
InChIKeyVOTKUNKENZGCDF-UHFFFAOYSA-N
XLogP5.16
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one (CID 153088931) is 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one is CCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3CCCN)ncc1Cl.
What is the InChIKey of 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is VOTKUNKENZGCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-2-21(35)16-18-7-3-4-9-23(18)32-26-22(28)17-30-27(33-26)31-20-11-12-24-19(15-20)8-5-10-25(36)34(24)14-6-13-29/h3-4,7,9,11-12,15,17H,2,5-6,8,10,13-14,16,29H2,1H3,(H2,30,31,32,33).
What are the key properties of 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one?
1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 507.04 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 153088931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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