2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone

C41H45F2N5O3 — CID 159005347

IUPAC2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCc1c(CC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC5(CCNCC5CO)CC4)cc3)cc12
InChIInChI=1S/C41H45F2N5O3/c1-25-28(17-37(50)32-9-8-29(18-35(32)43)40(2,3)51)16-31(42)19-33(25)38-34-20-36(47-39(34)46-24-45-38)27-6-4-26(5-7-27)22-48-14-11-41(12-15-48)10-13-44-21-30(41)23-49/h4-9,16,18-20,24,30,44,49,51H,10-15,17,21-23H2,1-3H3,(H,45,46,47)
InChIKeyJRVUPYQVPBBSKY-UHFFFAOYSA-N
MW693.84 g/mol
LogP6.72
Rot. Bonds9

About 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone

2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone (PubChem CID 159005347) has the molecular formula C41H45F2N5O3 and a molecular weight of 693.84 g/mol. Its IUPAC name is 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone
PubChem CID159005347
Molecular FormulaC41H45F2N5O3
Molecular Weight693.84 g/mol
Exact Mass693.35
IUPAC Name2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCc1c(CC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC5(CCNCC5CO)CC4)cc3)cc12
InChIInChI=1S/C41H45F2N5O3/c1-25-28(17-37(50)32-9-8-29(18-35(32)43)40(2,3)51)16-31(42)19-33(25)38-34-20-36(47-39(34)46-24-45-38)27-6-4-26(5-7-27)22-48-14-11-41(12-15-48)10-13-44-21-30(41)23-49/h4-9,16,18-20,24,30,44,49,51H,10-15,17,21-23H2,1-3H3,(H,45,46,47)
InChIKeyJRVUPYQVPBBSKY-UHFFFAOYSA-N
XLogP6.72
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone with MolForge

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Related Compounds

US10793575, Example 87
CID 139529618
US10793575, Example 19
CID 139529633
US10793575, Example 93
CID 139529643
US10793575, Example 71
CID 139529657
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
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 118728180
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 118729174
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118729189
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122396707
US10793575, Example 1
CID 134558509

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The IUPAC name of 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone (CID 159005347) is 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The canonical SMILES for 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone is Cc1c(CC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC5(CCNCC5CO)CC4)cc3)cc12.
What is the InChIKey of 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The InChIKey is JRVUPYQVPBBSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F2N5O3/c1-25-28(17-37(50)32-9-8-29(18-35(32)43)40(2,3)51)16-31(42)19-33(25)38-34-20-36(47-39(34)46-24-45-38)27-6-4-26(5-7-27)22-48-14-11-41(12-15-48)10-13-44-21-30(41)23-49/h4-9,16,18-20,24,30,44,49,51H,10-15,17,21-23H2,1-3H3,(H,45,46,47).
What are the key properties of 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone?
2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone has a molecular weight of 693.84 g/mol, XLogP of 6.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[6-[4-[[11-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 159005347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).