4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

C25H35ClN6O2S — CID 138958566

About 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile (PubChem CID 138958566) has the molecular formula C25H35ClN6O2S and a molecular weight of 519.12 g/mol. Its IUPAC name is 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 138958566
• Molecular Formula: C25H35ClN6O2S
• Molecular Weight: 519.12 g/mol
• Exact Mass: 518.22
• IUPAC Name: 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
• SMILES: COC[C@H](C)NC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C25H35ClN6O2S/c1-17(13-33-2)30-18-3-5-19(6-4-18)31-23-11-20(21(26)12-28-23)22-14-35-24(32-22)29-16-25(15-27)7-9-34-10-8-25/h11-12,14,17-19,30H,3-10,13,16H2,1-2H3,(H,28,31)(H,29,32)/t17-,18?,19?/m0/s1
• InChIKey: PGVNLOUNSPQGJP-VIQWUECVSA-N
• XLogP: 4.94
• TPSA: 104.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.12
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile (CID 138958566) is 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile is COC[C@H](C)NC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is PGVNLOUNSPQGJP-VIQWUECVSA-N. The full InChI is InChI=1S/C25H35ClN6O2S/c1-17(13-33-2)30-18-3-5-19(6-4-18)31-23-11-20(21(26)12-28-23)22-14-35-24(32-22)29-16-25(15-27)7-9-34-10-8-25/h11-12,14,17-19,30H,3-10,13,16H2,1-2H3,(H,28,31)(H,29,32)/t17-,18?,19?/m0/s1.

What are the key properties of 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?

4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 519.12 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[5-chloro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 138958566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).