4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C32H35N7OS — CID 135328518

About 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 135328518) has the molecular formula C32H35N7OS and a molecular weight of 565.75 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 135328518
• Molecular Formula: C32H35N7OS
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.26
• IUPAC Name: 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1ccc2c(NCc3csc(C(C)C)n3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C32H35N7OS/c1-20(2)31-37-23(19-41-31)18-36-27-10-4-8-25-24(27)12-11-21(3)29(25)40-30-26(9-6-15-34-30)28-13-16-35-32(39-28)38-22-7-5-14-33-17-22/h4,6,8-13,15-16,19-20,22,33,36H,5,7,14,17-18H2,1-3H3,(H,35,38,39)/t22-/m0/s1
• InChIKey: QNRSBDUFORQXLJ-QFIPXVFZSA-N
• XLogP: 7.15
• TPSA: 96.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 135328518) is 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ccc2c(NCc3csc(C(C)C)n3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is QNRSBDUFORQXLJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H35N7OS/c1-20(2)31-37-23(19-41-31)18-36-27-10-4-8-25-24(27)12-11-21(3)29(25)40-30-26(9-6-15-34-30)28-13-16-35-32(39-28)38-22-7-5-14-33-17-22/h4,6,8-13,15-16,19-20,22,33,36H,5,7,14,17-18H2,1-3H3,(H,35,38,39)/t22-/m0/s1.

What are the key properties of 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 565.75 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 135328518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).