1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile

C26H34ClN5O — CID 77337821

About 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile

1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile (PubChem CID 77337821) has the molecular formula C26H34ClN5O and a molecular weight of 468.05 g/mol. Its IUPAC name is 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 77337821
• Molecular Formula: C26H34ClN5O
• Molecular Weight: 468.05 g/mol
• Exact Mass: 467.25
• IUPAC Name: 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
• SMILES: COCC(C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CC4)c3)c(Cl)cn2)CC1
• InChI: InChI=1S/C26H34ClN5O/c1-18(15-33-2)31-20-6-8-21(9-7-20)32-25-13-23(24(27)14-29-25)19-4-3-5-22(12-19)30-17-26(16-28)10-11-26/h3-5,12-14,18,20-21,30-31H,6-11,15,17H2,1-2H3,(H,29,32)
• InChIKey: RONKPTBOCIKVHX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 82.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.05
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile (CID 77337821) is 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile is COCC(C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CC4)c3)c(Cl)cn2)CC1.

What is the InChIKey of 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?

The InChIKey is RONKPTBOCIKVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O/c1-18(15-33-2)31-20-6-8-21(9-7-20)32-25-13-23(24(27)14-29-25)19-4-3-5-22(12-19)30-17-26(16-28)10-11-26/h3-5,12-14,18,20-21,30-31H,6-11,15,17H2,1-2H3,(H,29,32).

What are the key properties of 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile?

1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 468.05 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 77337821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).