trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride

C31H37ClN6O2 — CID 135328005

About trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride

trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride (PubChem CID 135328005) has the molecular formula C31H37ClN6O2 and a molecular weight of 561.13 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride
• PubChem CID: 135328005
• Molecular Formula: C31H37ClN6O2
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.27
• IUPAC Name: trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride
• SMILES: Cc1ccc2c(N[C@@H]3CCCC[C@H]3O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.Cl
• InChI: InChI=1S/C31H36N6O2.ClH/c1-20-13-14-22-23(8-4-11-25(22)36-27-10-2-3-12-28(27)38)29(20)39-30-24(9-6-17-33-30)26-15-18-34-31(37-26)35-21-7-5-16-32-19-21;/h4,6,8-9,11,13-15,17-18,21,27-28,32,36,38H,2-3,5,7,10,12,16,19H2,1H3,(H,34,35,37);1H/t21?,27-,28-;/m1./s1
• InChIKey: UICIWFOFQLEICI-MKGGBDTOSA-N
• XLogP: 6.09
• TPSA: 104.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride?

The IUPAC name of trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride (CID 135328005) is trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride.

What is the SMILES notation for trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride?

The canonical SMILES for trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride is Cc1ccc2c(N[C@@H]3CCCC[C@H]3O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.Cl.

What is the InChIKey of trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride?

The InChIKey is UICIWFOFQLEICI-MKGGBDTOSA-N. The full InChI is InChI=1S/C31H36N6O2.ClH/c1-20-13-14-22-23(8-4-11-25(22)36-27-10-2-3-12-28(27)38)29(20)39-30-24(9-6-17-33-30)26-15-18-34-31(37-26)35-21-7-5-16-32-19-21;/h4,6,8-9,11,13-15,17-18,21,27-28,32,36,38H,2-3,5,7,10,12,16,19H2,1H3,(H,34,35,37);1H/t21?,27-,28-;/m1./s1.

What are the key properties of trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride?

trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride has a molecular weight of 561.13 g/mol, XLogP of 6.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 135328005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).