2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

C34H30FN5O5 — CID 90008400

IUPAC2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1CO)c1ccc(C2(O)CC2)cc1F
InChIInChI=1S/C34H30FN5O5/c35-27-16-22(34(44)10-11-34)8-9-24(27)32(42)39-28-3-1-2-23(26(28)18-41)30-25-17-29(38-31(25)37-19-36-30)20-4-6-21(7-5-20)33(43)40-12-14-45-15-13-40/h1-9,16-17,19,41,44H,10-15,18H2,(H,39,42)(H,36,37,38)
InChIKeyJPLLCCLTSDYMGW-UHFFFAOYSA-N
MW607.64 g/mol
LogP4.63
Rot. Bonds7

About 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (PubChem CID 90008400) has the molecular formula C34H30FN5O5 and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
PubChem CID90008400
Molecular FormulaC34H30FN5O5
Molecular Weight607.64 g/mol
Exact Mass607.22
IUPAC Name2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1CO)c1ccc(C2(O)CC2)cc1F
InChIInChI=1S/C34H30FN5O5/c35-27-16-22(34(44)10-11-34)8-9-24(27)32(42)39-28-3-1-2-23(26(28)18-41)30-25-17-29(38-31(25)37-19-36-30)20-4-6-21(7-5-20)33(43)40-12-14-45-15-13-40/h1-9,16-17,19,41,44H,10-15,18H2,(H,39,42)(H,36,37,38)
InChIKeyJPLLCCLTSDYMGW-UHFFFAOYSA-N
XLogP4.63
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.64
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide with MolForge

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Related Compounds

Docirbrutinib
CID 134558471
Pyrrolo[2,3-d]pyrimidine derivative 20
CID 72188716
2-[3-[6-Amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468958
US10793575, Example 87
CID 139529618
US10793575, Example 19
CID 139529633
US10793575, Example 93
CID 139529643
US10793575, Example 71
CID 139529657
2-[3-[2-amino-6-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529688
2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529694
Pyrrolo[2,3-d]pyrimidine derivative 19
CID 72193305
4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71231461
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72188715

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (CID 90008400) is 2-fluoro-4-(1-hydroxycyclopropyl)-N-[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 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is O=C(Nc1cccc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)c1CO)c1ccc(C2(O)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The InChIKey is JPLLCCLTSDYMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O5/c35-27-16-22(34(44)10-11-34)8-9-24(27)32(42)39-28-3-1-2-23(26(28)18-41)30-25-17-29(38-31(25)37-19-36-30)20-4-6-21(7-5-20)33(43)40-12-14-45-15-13-40/h1-9,16-17,19,41,44H,10-15,18H2,(H,39,42)(H,36,37,38).
What are the key properties of 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide has a molecular weight of 607.64 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 90008400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).