4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

C34H30FN5O4 — CID 90008332

IUPAC4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESO=C(Nc1cc(F)cc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1CO)c1ccc(C2CC2)cc1
InChIInChI=1S/C34H30FN5O4/c35-25-15-26(28(18-41)30(16-25)39-33(42)23-7-3-21(4-8-23)20-1-2-20)31-27-17-29(38-32(27)37-19-36-31)22-5-9-24(10-6-22)34(43)40-11-13-44-14-12-40/h3-10,15-17,19-20,41H,1-2,11-14,18H2,(H,39,42)(H,36,37,38)
InChIKeyAGZYNKWZLBBQQJ-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.53
Rot. Bonds7

About 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (PubChem CID 90008332) has the molecular formula C34H30FN5O4 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
PubChem CID90008332
Molecular FormulaC34H30FN5O4
Molecular Weight591.64 g/mol
Exact Mass591.23
IUPAC Name4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESO=C(Nc1cc(F)cc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1CO)c1ccc(C2CC2)cc1
InChIInChI=1S/C34H30FN5O4/c35-25-15-26(28(18-41)30(16-25)39-33(42)23-7-3-21(4-8-23)20-1-2-20)31-27-17-29(38-32(27)37-19-36-31)22-5-9-24(10-6-22)34(43)40-11-13-44-14-12-40/h3-10,15-17,19-20,41H,1-2,11-14,18H2,(H,39,42)(H,36,37,38)
InChIKeyAGZYNKWZLBBQQJ-UHFFFAOYSA-N
XLogP5.53
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (CID 90008332) is 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The canonical SMILES for 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is O=C(Nc1cc(F)cc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1CO)c1ccc(C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The InChIKey is AGZYNKWZLBBQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O4/c35-25-15-26(28(18-41)30(16-25)39-33(42)23-7-3-21(4-8-23)20-1-2-20)31-27-17-29(38-32(27)37-19-36-31)22-5-9-24(10-6-22)34(43)40-11-13-44-14-12-40/h3-10,15-17,19-20,41H,1-2,11-14,18H2,(H,39,42)(H,36,37,38).
What are the key properties of 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide has a molecular weight of 591.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 90008332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).