2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane

C17H20N8O3S — CID 159922547

About 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane

2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane (PubChem CID 159922547) has the molecular formula C17H20N8O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane.

Molecular Properties

• Compound Name: 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane
• PubChem CID: 159922547
• Molecular Formula: C17H20N8O3S
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.14
• IUPAC Name: 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane
• SMILES: NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](O)CO3)nc1Nc1cn[nH]c1.S
• InChI: InChI=1S/C17H18N8O3.H2S/c18-15(27)12-7-20-17(25-16(12)23-10-4-21-22-5-10)24-9-1-2-14-13(3-9)19-6-11(26)8-28-14;/h1-5,7,11,19,26H,6,8H2,(H2,18,27)(H,21,22)(H2,20,23,24,25);1H2/t11-;/m0./s1
• InChIKey: NYPABHKCVXLZBX-MERQFXBCSA-N
• XLogP: 1.06
• TPSA: 163.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane (CID 159922547) is 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane.

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

The canonical SMILES for 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane is NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](O)CO3)nc1Nc1cn[nH]c1.S.

What is the InChIKey of 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane?

The InChIKey is NYPABHKCVXLZBX-MERQFXBCSA-N. The full InChI is InChI=1S/C17H18N8O3.H2S/c18-15(27)12-7-20-17(25-16(12)23-10-4-21-22-5-10)24-9-1-2-14-13(3-9)19-6-11(26)8-28-14;/h1-5,7,11,19,26H,6,8H2,(H2,18,27)(H,21,22)(H2,20,23,24,25);1H2/t11-;/m0./s1.

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

2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane has a molecular weight of 416.47 g/mol, XLogP of 1.06, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-3-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]-4-(1H-pyrazol-4-ylamino)pyrimidine-5-carboxamide;sulfane is sourced from PubChem (CID 159922547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).