2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

C26H31ClN6O3 — CID 53317354

IUPAC2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIInChI=1S/C26H31ClN6O3/c1-32(2)24(34)16-33-11-9-17-13-21(23(36-4)14-18(17)10-12-33)30-26-28-15-19(27)25(31-26)29-20-7-5-6-8-22(20)35-3/h5-8,13-15H,9-12,16H2,1-4H3,(H2,28,29,30,31)
InChIKeyJVCFOBYUGHIPJO-UHFFFAOYSA-N
MW511.03 g/mol
LogP4.12
Rot. Bonds8

About 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (PubChem CID 53317354) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
PubChem CID53317354
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIInChI=1S/C26H31ClN6O3/c1-32(2)24(34)16-33-11-9-17-13-21(23(36-4)14-18(17)10-12-33)30-26-28-15-19(27)25(31-26)29-20-7-5-6-8-22(20)35-3/h5-8,13-15H,9-12,16H2,1-4H3,(H2,28,29,30,31)
InChIKeyJVCFOBYUGHIPJO-UHFFFAOYSA-N
XLogP4.12
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (CID 53317354) is 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3OC)n1)CCN(CC(=O)N(C)C)CC2.
What is the InChIKey of 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The InChIKey is JVCFOBYUGHIPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-32(2)24(34)16-33-11-9-17-13-21(23(36-4)14-18(17)10-12-33)30-26-28-15-19(27)25(31-26)29-20-7-5-6-8-22(20)35-3/h5-8,13-15H,9-12,16H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide has a molecular weight of 511.03 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[5-chloro-4-(2-methoxyanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 53317354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).