4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane

C22H32N6O4S — CID 161446487

About 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane

4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane (PubChem CID 161446487) has the molecular formula C22H32N6O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane
• PubChem CID: 161446487
• Molecular Formula: C22H32N6O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.22
• IUPAC Name: 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane
• SMILES: CC(C)OCCO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.S
• InChI: InChI=1S/C22H30N6O4.H2S/c1-13(2)30-7-8-31-16-10-24-18-9-15(5-6-19(18)32-12-16)27-22-25-11-17(20(23)29)21(28-22)26-14-3-4-14;/h5-6,9,11,13-14,16,24H,3-4,7-8,10,12H2,1-2H3,(H2,23,29)(H2,25,26,27,28);1H2/t16-;/m0./s1
• InChIKey: VZYPAMFDMXQZOD-NTISSMGPSA-N
• XLogP: 2.62
• TPSA: 132.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The IUPAC name of 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane (CID 161446487) is 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane.

What is the SMILES notation for 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The canonical SMILES for 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane is CC(C)OCCO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.S.

What is the InChIKey of 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The InChIKey is VZYPAMFDMXQZOD-NTISSMGPSA-N. The full InChI is InChI=1S/C22H30N6O4.H2S/c1-13(2)30-7-8-31-16-10-24-18-9-15(5-6-19(18)32-12-16)27-22-25-11-17(20(23)29)21(28-22)26-14-3-4-14;/h5-6,9,11,13-14,16,24H,3-4,7-8,10,12H2,1-2H3,(H2,23,29)(H2,25,26,27,28);1H2/t16-;/m0./s1.

What are the key properties of 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane has a molecular weight of 476.60 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane is sourced from PubChem (CID 161446487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).