tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate

C34H42ClN5O6 — CID 172557636

IUPACtert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)C5(C6CC6)CC5)CC4)cnc32)cc1
InChIInChI=1S/C34H42ClN5O6/c1-32(2,3)46-31(43)39-16-17-45-19-26(39)22-4-8-24(9-5-22)40-27(35)18-25-28(40)36-21-38(29(25)41)20-33(44)12-14-37(15-13-33)30(42)34(10-11-34)23-6-7-23/h4-5,8-9,18,21,23,26,44H,6-7,10-17,19-20H2,1-3H3/t26-/m1/s1
InChIKeyUETUGPFFQZPKBD-AREMUKBSSA-N
MW652.19 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate

tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate (PubChem CID 172557636) has the molecular formula C34H42ClN5O6 and a molecular weight of 652.19 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate
PubChem CID172557636
Molecular FormulaC34H42ClN5O6
Molecular Weight652.19 g/mol
Exact Mass651.28
IUPAC Nametert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)C5(C6CC6)CC5)CC4)cnc32)cc1
InChIInChI=1S/C34H42ClN5O6/c1-32(2,3)46-31(43)39-16-17-45-19-26(39)22-4-8-24(9-5-22)40-27(35)18-25-28(40)36-21-38(29(25)41)20-33(44)12-14-37(15-13-33)30(42)34(10-11-34)23-6-7-23/h4-5,8-9,18,21,23,26,44H,6-7,10-17,19-20H2,1-3H3/t26-/m1/s1
InChIKeyUETUGPFFQZPKBD-AREMUKBSSA-N
XLogP4.69
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 172557694
tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992843
tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate
CID 168993230
tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992984
6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168993083
6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(7R)-5-oxa-8-azaspiro[3.5]nonan-7-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 176511562
tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate
CID 168993244
tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 172557676
6-chloro-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 153425132
CID 174021264
CID 174021264
7-(3-bromophenyl)-6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451395
6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one
CID 139414921

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate (CID 172557636) is tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)C5(C6CC6)CC5)CC4)cnc32)cc1.
What is the InChIKey of tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate?
The InChIKey is UETUGPFFQZPKBD-AREMUKBSSA-N. The full InChI is InChI=1S/C34H42ClN5O6/c1-32(2,3)46-31(43)39-16-17-45-19-26(39)22-4-8-24(9-5-22)40-27(35)18-25-28(40)36-21-38(29(25)41)20-33(44)12-14-37(15-13-33)30(42)34(10-11-34)23-6-7-23/h4-5,8-9,18,21,23,26,44H,6-7,10-17,19-20H2,1-3H3/t26-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate?
tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate has a molecular weight of 652.19 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 172557636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).