4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide

About 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide

4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide (PubChem CID 154949483) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide
PubChem CID	154949483
Molecular Formula	C21H28N6O3
Molecular Weight	412.49 g/mol
Exact Mass	412.22
IUPAC Name	4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide
SMILES	COCCO[C@H]1CCc2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2NC1
InChI	InChI=1S/C21H28N6O3/c1-29-8-9-30-16-7-3-13-2-4-15(10-18(13)23-11-16)26-21-24-12-17(19(22)28)20(27-21)25-14-5-6-14/h2,4,10,12,14,16,23H,3,5-9,11H2,1H3,(H2,22,28)(H2,24,25,26,27)/t16-/m0/s1
InChIKey	NJJYZIDTZWJVND-INIZCTEOSA-N
XLogP	2.28
TPSA	123.42 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide (CID 154949483) is 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide is COCCO[C@H]1CCc2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2NC1.

What is the InChIKey of 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is NJJYZIDTZWJVND-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-29-8-9-30-16-7-3-13-2-4-15(10-18(13)23-11-16)26-21-24-12-17(19(22)28)20(27-21)25-14-5-6-14/h2,4,10,12,14,16,23H,3,5-9,11H2,1H3,(H2,22,28)(H2,24,25,26,27)/t16-/m0/s1.

What are the key properties of 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide?

4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-2-[[(3S)-3-(2-methoxyethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 154949483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).