[3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate

C28H29F3N6O4 — CID 67385835

About [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate

[3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67385835) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 67385835
• Molecular Formula: C28H29F3N6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: O=C(Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccnc(N3CCC[C@@H]3CO)c2)c1)C(F)(F)F
• InChI: InChI=1S/C28H29F3N6O4/c29-28(30,31)26(39)41-21-5-1-3-18(15-21)24-22-7-10-37(25(22)34-27(33-24)35-11-13-40-14-12-35)19-6-8-32-23(16-19)36-9-2-4-20(36)17-38/h1,3,5-6,8,15-16,20,38H,2,4,7,9-14,17H2/t20-/m1/s1
• InChIKey: JRMMYDRLQYHPHW-HXUWFJFHSA-N
• XLogP: 3.50
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate (CID 67385835) is [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccnc(N3CCC[C@@H]3CO)c2)c1)C(F)(F)F.

What is the InChIKey of [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is JRMMYDRLQYHPHW-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c29-28(30,31)26(39)41-21-5-1-3-18(15-21)24-22-7-10-37(25(22)34-27(33-24)35-11-13-40-14-12-35)19-6-8-32-23(16-19)36-9-2-4-20(36)17-38/h1,3,5-6,8,15-16,20,38H,2,4,7,9-14,17H2/t20-/m1/s1.

What are the key properties of [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate?

[3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 570.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).