N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine

C25H29N5O3 — CID 95834979

About N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine

N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine (PubChem CID 95834979) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine
• PubChem CID: 95834979
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine
• SMILES: COc1cc2c(cc1CN1CCC[C@H](c3cc(Nc4ncccn4)cc(C)n3)C1)OCCO2
• InChI: InChI=1S/C25H29N5O3/c1-17-11-20(29-25-26-6-4-7-27-25)13-21(28-17)18-5-3-8-30(15-18)16-19-12-23-24(14-22(19)31-2)33-10-9-32-23/h4,6-7,11-14,18H,3,5,8-10,15-16H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1
• InChIKey: MLCYNJKNOIMBTA-SFHVURJKSA-N
• XLogP: 4.08
• TPSA: 81.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

The IUPAC name of N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine (CID 95834979) is N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine is COc1cc2c(cc1CN1CCC[C@H](c3cc(Nc4ncccn4)cc(C)n3)C1)OCCO2.

What is the InChIKey of N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

The InChIKey is MLCYNJKNOIMBTA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-11-20(29-25-26-6-4-7-27-25)13-21(28-17)18-5-3-8-30(15-18)16-19-12-23-24(14-22(19)31-2)33-10-9-32-23/h4,6-7,11-14,18H,3,5,8-10,15-16H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1.

What are the key properties of N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine has a molecular weight of 447.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 95834979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).