5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde

C29H33ClN6O3 — CID 129077336

IUPAC5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde
SMILESCN(CC(=O)N1CCc2ccccc2CC1)Cc1ncc(-c2nc(NC3CCOCC3)ncc2Cl)cc1C=O
InChIInChI=1S/C29H33ClN6O3/c1-35(18-27(38)36-10-6-20-4-2-3-5-21(20)7-11-36)17-26-23(19-37)14-22(15-31-26)28-25(30)16-32-29(34-28)33-24-8-12-39-13-9-24/h2-5,14-16,19,24H,6-13,17-18H2,1H3,(H,32,33,34)
InChIKeyNPJKCKKYPXVWQU-UHFFFAOYSA-N
MW549.08 g/mol
LogP3.65
Rot. Bonds8

About 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde

5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde (PubChem CID 129077336) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde
PubChem CID129077336
Molecular FormulaC29H33ClN6O3
Molecular Weight549.08 g/mol
Exact Mass548.23
IUPAC Name5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde
SMILESCN(CC(=O)N1CCc2ccccc2CC1)Cc1ncc(-c2nc(NC3CCOCC3)ncc2Cl)cc1C=O
InChIInChI=1S/C29H33ClN6O3/c1-35(18-27(38)36-10-6-20-4-2-3-5-21(20)7-11-36)17-26-23(19-37)14-22(15-31-26)28-25(30)16-32-29(34-28)33-24-8-12-39-13-9-24/h2-5,14-16,19,24H,6-13,17-18H2,1H3,(H,32,33,34)
InChIKeyNPJKCKKYPXVWQU-UHFFFAOYSA-N
XLogP3.65
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde (CID 129077336) is 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde is CN(CC(=O)N1CCc2ccccc2CC1)Cc1ncc(-c2nc(NC3CCOCC3)ncc2Cl)cc1C=O.
What is the InChIKey of 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde?
The InChIKey is NPJKCKKYPXVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3/c1-35(18-27(38)36-10-6-20-4-2-3-5-21(20)7-11-36)17-26-23(19-37)14-22(15-31-26)28-25(30)16-32-29(34-28)33-24-8-12-39-13-9-24/h2-5,14-16,19,24H,6-13,17-18H2,1H3,(H,32,33,34).
What are the key properties of 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde?
5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde has a molecular weight of 549.08 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[[methyl-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]amino]methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 129077336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).