4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C33H45ClN6O3 — CID 157049021

About 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 157049021) has the molecular formula C33H45ClN6O3 and a molecular weight of 609.22 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 157049021
• Molecular Formula: C33H45ClN6O3
• Molecular Weight: 609.22 g/mol
• Exact Mass: 608.32
• IUPAC Name: 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: C=C(OCC)C1(OC[C@H](C)NC2CCC(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)CC2)CC1
• InChI: InChI=1S/C33H45ClN6O3/c1-4-42-24(3)33(12-13-33)43-20-23(2)38-25-8-10-26(11-9-25)39-31-18-27(28(34)19-36-31)29-6-5-7-30(40-29)37-22-32(21-35)14-16-41-17-15-32/h5-7,18-19,23,25-26,38H,3-4,8-17,20,22H2,1-2H3,(H,36,39)(H,37,40)/t23-,25?,26?/m0/s1
• InChIKey: SGIWWZVTNFVWNI-XPWZEYHZSA-N
• XLogP: 6.33
• TPSA: 113.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.22
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 157049021) is 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is C=C(OCC)C1(OC[C@H](C)NC2CCC(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)CC2)CC1.

What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is SGIWWZVTNFVWNI-XPWZEYHZSA-N. The full InChI is InChI=1S/C33H45ClN6O3/c1-4-42-24(3)33(12-13-33)43-20-23(2)38-25-8-10-26(11-9-25)39-31-18-27(28(34)19-36-31)29-6-5-7-30(40-29)37-22-32(21-35)14-16-41-17-15-32/h5-7,18-19,23,25-26,38H,3-4,8-17,20,22H2,1-2H3,(H,36,39)(H,37,40)/t23-,25?,26?/m0/s1.

What are the key properties of 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 609.22 g/mol, XLogP of 6.33, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 157049021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).