1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H28N6O2 — CID 170154571

About 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170154571) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170154571
• Molecular Formula: C26H28N6O2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.23
• IUPAC Name: 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](C2(C)Nc3ncnc(N)c3C2c2ccc(Oc3cccc(C)n3)cc2)C1
• InChI: InChI=1S/C26H28N6O2/c1-4-21(33)32-13-12-18(14-32)26(3)23(22-24(27)28-15-29-25(22)31-26)17-8-10-19(11-9-17)34-20-7-5-6-16(2)30-20/h4-11,15,18,23H,1,12-14H2,2-3H3,(H3,27,28,29,31)/t18-,23?,26?/m0/s1
• InChIKey: ZSMAWSBUXZLQAS-MSQOXCFKSA-N
• XLogP: 3.91
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170154571) is 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](C2(C)Nc3ncnc(N)c3C2c2ccc(Oc3cccc(C)n3)cc2)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ZSMAWSBUXZLQAS-MSQOXCFKSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-4-21(33)32-13-12-18(14-32)26(3)23(22-24(27)28-15-29-25(22)31-26)17-8-10-19(11-9-17)34-20-7-5-6-16(2)30-20/h4-11,15,18,23H,1,12-14H2,2-3H3,(H3,27,28,29,31)/t18-,23?,26?/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-6-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170154571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).