4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C30H32N6O — CID 159239852

About 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 159239852) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 159239852
• Molecular Formula: C30H32N6O
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.26
• IUPAC Name: 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: C#C[C@@H](C)CNc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
• InChI: InChI=1S/C30H32N6O/c1-4-20(2)18-34-26-11-5-9-24-23(26)13-12-21(3)28(24)37-29-25(10-7-16-32-29)27-14-17-33-30(36-27)35-22-8-6-15-31-19-22/h1,5,7,9-14,16-17,20,22,31,34H,6,8,15,18-19H2,2-3H3,(H,33,35,36)/t20-,22+/m1/s1
• InChIKey: IAPZLIWPNZPCJD-IRLDBZIGSA-N
• XLogP: 5.64
• TPSA: 83.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 159239852) is 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]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-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is C#C[C@@H](C)CNc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.

What is the InChIKey of 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is IAPZLIWPNZPCJD-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H32N6O/c1-4-20(2)18-34-26-11-5-9-24-23(26)13-12-21(3)28(24)37-29-25(10-7-16-32-29)27-14-17-33-30(36-27)35-22-8-6-15-31-19-22/h1,5,7,9-14,16-17,20,22,31,34H,6,8,15,18-19H2,2-3H3,(H,33,35,36)/t20-,22+/m1/s1.

What are the key properties of 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 492.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 159239852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).