(2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile

C32H36N6O — CID 160887877

About (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile

(2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile (PubChem CID 160887877) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile
• PubChem CID: 160887877
• Molecular Formula: C32H36N6O
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.30
• IUPAC Name: (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile
• SMILES: Cc1ccc2c(CC[C@H](C#N)C(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C32H36N6O/c1-21(2)24(19-33)13-12-23-7-4-9-27-26(23)14-11-22(3)30(27)39-31-28(10-6-17-35-31)29-15-18-36-32(38-29)37-25-8-5-16-34-20-25/h4,6-7,9-11,14-15,17-18,21,24-25,34H,5,8,12-13,16,20H2,1-3H3,(H,36,37,38)/t24-,25+/m1/s1
• InChIKey: SNWLGDWAFYIGLO-RPBOFIJWSA-N
• XLogP: 6.68
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile?

The IUPAC name of (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile (CID 160887877) is (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile.

What is the SMILES notation for (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile?

The canonical SMILES for (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile is Cc1ccc2c(CC[C@H](C#N)C(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile?

The InChIKey is SNWLGDWAFYIGLO-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H36N6O/c1-21(2)24(19-33)13-12-23-7-4-9-27-26(23)14-11-22(3)30(27)39-31-28(10-6-17-35-31)29-15-18-36-32(38-29)37-25-8-5-16-34-20-25/h4,6-7,9-11,14-15,17-18,21,24-25,34H,5,8,12-13,16,20H2,1-3H3,(H,36,37,38)/t24-,25+/m1/s1.

What are the key properties of (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile?

(2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile has a molecular weight of 520.68 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[2-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethyl]butanenitrile is sourced from PubChem (CID 160887877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).