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

C30H31N7OS — CID 135327991

About 4-[2-[2-methyl-5-[(2-methyl-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-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 135327991) has the molecular formula C30H31N7OS and a molecular weight of 537.69 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-[(2-methyl-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-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 135327991
• Molecular Formula: C30H31N7OS
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.23
• IUPAC Name: 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1nc(CNc2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)cs1
• InChI: InChI=1S/C30H31N7OS/c1-19-10-11-23-24(7-3-9-26(23)34-17-22-18-39-20(2)35-22)28(19)38-29-25(8-5-14-32-29)27-12-15-33-30(37-27)36-21-6-4-13-31-16-21/h3,5,7-12,14-15,18,21,31,34H,4,6,13,16-17H2,1-2H3,(H,33,36,37)/t21-/m0/s1
• InChIKey: STFRPHLMEMXWHY-NRFANRHFSA-N
• XLogP: 6.33
• TPSA: 96.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.33
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-methyl-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-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 135327991) is 4-[2-[2-methyl-5-[(2-methyl-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-methyl-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-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1nc(CNc2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)cs1.

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

The InChIKey is STFRPHLMEMXWHY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31N7OS/c1-19-10-11-23-24(7-3-9-26(23)34-17-22-18-39-20(2)35-22)28(19)38-29-25(8-5-14-32-29)27-12-15-33-30(37-27)36-21-6-4-13-31-16-21/h3,5,7-12,14-15,18,21,31,34H,4,6,13,16-17H2,1-2H3,(H,33,36,37)/t21-/m0/s1.

What are the key properties of 4-[2-[2-methyl-5-[(2-methyl-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-methyl-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 537.69 g/mol, XLogP of 6.33, 8 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-methyl-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 135327991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).