N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide

C₃₄H₃₃N₅O₅ — CID 90008391

About N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide

N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide (PubChem CID 90008391) has the molecular formula C₃₄H₃₃N₅O₅ and a molecular weight of 591.67 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
• PubChem CID: 90008391
• Molecular Formula: C₃₄H₃₃N₅O₅
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
• SMILES: CC(O)Cc1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)c2CO)cc1
• InChI: InChI=1S/C34H33N5O5/c1-21(41)17-22-5-7-24(8-6-22)33(42)38-29-4-2-3-26(28(29)19-40)31-27-18-30(37-32(27)36-20-35-31)23-9-11-25(12-10-23)34(43)39-13-15-44-16-14-39/h2-12,18,20-21,40-41H,13-17,19H2,1H3,(H,38,42)(H,35,36,37)
• InChIKey: DJLOOTDMCUCKPF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide?

The IUPAC name of N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide (CID 90008391) is N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide.

What is the SMILES notation for N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide?

The canonical SMILES for N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide is CC(O)Cc1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)c2CO)cc1.

What is the InChIKey of N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide?

The InChIKey is DJLOOTDMCUCKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O5/c1-21(41)17-22-5-7-24(8-6-22)33(42)38-29-4-2-3-26(28(29)19-40)31-27-18-30(37-32(27)36-20-35-31)23-9-11-25(12-10-23)34(43)39-13-15-44-16-14-39/h2-12,18,20-21,40-41H,13-17,19H2,1H3,(H,38,42)(H,35,36,37).

What are the key properties of N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide?

N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide has a molecular weight of 591.67 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide is sourced from PubChem (CID 90008391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90008391 — identifiers, structure, computed properties (public domain)

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