[5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid

C25H30F2N8O5S2 — CID 170352857

About [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid

[5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid (PubChem CID 170352857) has the molecular formula C25H30F2N8O5S2 and a molecular weight of 624.70 g/mol. Its IUPAC name is [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid
• PubChem CID: 170352857
• Molecular Formula: C25H30F2N8O5S2
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.17
• IUPAC Name: [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid
• SMILES: Cc1nc(NC(=O)O)sc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C(=O)N4CCC(F)(F)C4)cccc23)CC1
• InChI: InChI=1S/C25H30F2N8O5S2/c1-15(12-33-8-10-35(11-9-33)42(39,40)22-16(2)31-23(41-22)32-24(37)38)30-20-17-4-3-5-18(19(17)28-14-29-20)21(36)34-7-6-25(26,27)13-34/h3-5,14-15H,6-13H2,1-2H3,(H,31,32)(H,37,38)(H,28,29,30)/t15-/m0/s1
• InChIKey: QWBVHZHHZJKQHF-HNNXBMFYSA-N
• XLogP: 2.77
• TPSA: 160.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

The IUPAC name of [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid (CID 170352857) is [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid.

What is the SMILES notation for [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

The canonical SMILES for [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid is Cc1nc(NC(=O)O)sc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C(=O)N4CCC(F)(F)C4)cccc23)CC1.

What is the InChIKey of [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

The InChIKey is QWBVHZHHZJKQHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30F2N8O5S2/c1-15(12-33-8-10-35(11-9-33)42(39,40)22-16(2)31-23(41-22)32-24(37)38)30-20-17-4-3-5-18(19(17)28-14-29-20)21(36)34-7-6-25(26,27)13-34/h3-5,14-15H,6-13H2,1-2H3,(H,31,32)(H,37,38)(H,28,29,30)/t15-/m0/s1.

What are the key properties of [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

[5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 624.70 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 170352857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).