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

IUPACN-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
SMILESCC(O)Cc1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)c2CO)cc1
InChIInChI=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)
InChIKeyDJLOOTDMCUCKPF-UHFFFAOYSA-N
MW591.67 g/mol
LogP4.43
Rot. Bonds8

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 NameN-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
PubChem CID90008391
Molecular FormulaC34H33N5O5
Molecular Weight591.67 g/mol
Exact Mass591.25
IUPAC NameN-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
SMILESCC(O)Cc1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)c2CO)cc1
InChIInChI=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)
InChIKeyDJLOOTDMCUCKPF-UHFFFAOYSA-N
XLogP4.43
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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).