tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine

C72H83BClN12O10+ — CID 158407949

IUPACtert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)CC1.ClC1=N[C+]=NC2=C1N=C(c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C33H36N6O4.C23H33BN2O5.C16H14ClN4O/c1-33(2,3)43-32(40)39-12-10-26(11-13-39)42-29-9-6-23(18-24(29)20-34)30-31-28(35-21-36-30)19-27(37-31)22-4-7-25(8-5-22)38-14-16-41-17-15-38;1-21(2,3)29-20(27)26-12-10-18(11-13-26)28-19-9-8-17(14-16(19)15-25)24-30-22(4,5)23(6,7)31-24;17-16-15-14(18-10-19-16)9-13(20-15)11-1-3-12(4-2-11)21-5-7-22-8-6-21/h4-9,18,21,26H,10-17,19H2,1-3H3;8-9,14,18H,10-13H2,1-7H3;1-4H,5-9H2/q;;+1
InChIKeyGYXYWWXFXAKUCP-UHFFFAOYSA-N
MW1322.79 g/mol
LogP11.43
Rot. Bonds10

About tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine

tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine (PubChem CID 158407949) has the molecular formula C72H83BClN12O10+ and a molecular weight of 1322.79 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine
PubChem CID158407949
Molecular FormulaC72H83BClN12O10+
Molecular Weight1322.79 g/mol
Exact Mass1321.61
IUPAC Nametert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)CC1.ClC1=N[C+]=NC2=C1N=C(c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C33H36N6O4.C23H33BN2O5.C16H14ClN4O/c1-33(2,3)43-32(40)39-12-10-26(11-13-39)42-29-9-6-23(18-24(29)20-34)30-31-28(35-21-36-30)19-27(37-31)22-4-7-25(8-5-22)38-14-16-41-17-15-38;1-21(2,3)29-20(27)26-12-10-18(11-13-26)28-19-9-8-17(14-16(19)15-25)24-30-22(4,5)23(6,7)31-24;17-16-15-14(18-10-19-16)9-13(20-15)11-1-3-12(4-2-11)21-5-7-22-8-6-21/h4-9,18,21,26H,10-17,19H2,1-3H3;8-9,14,18H,10-13H2,1-7H3;1-4H,5-9H2/q;;+1
InChIKeyGYXYWWXFXAKUCP-UHFFFAOYSA-N
XLogP11.43
TPSA243.74 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.79
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine with MolForge

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Related Compounds

2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 146934938
2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 147827715
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 140760830
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537671
6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159314205
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
CID 137413122
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 159548197
tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate
CID 162438671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine?
The IUPAC name of tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine (CID 158407949) is tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)CC1.ClC1=N[C+]=NC2=C1N=C(c1ccc(N3CCOCC3)cc1)C2.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine?
The InChIKey is GYXYWWXFXAKUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4.C23H33BN2O5.C16H14ClN4O/c1-33(2,3)43-32(40)39-12-10-26(11-13-39)42-29-9-6-23(18-24(29)20-34)30-31-28(35-21-36-30)19-27(37-31)22-4-7-25(8-5-22)38-14-16-41-17-15-38;1-21(2,3)29-20(27)26-12-10-18(11-13-26)28-19-9-8-17(14-16(19)15-25)24-30-22(4,5)23(6,7)31-24;17-16-15-14(18-10-19-16)9-13(20-15)11-1-3-12(4-2-11)21-5-7-22-8-6-21/h4-9,18,21,26H,10-17,19H2,1-3H3;8-9,14,18H,10-13H2,1-7H3;1-4H,5-9H2/q;;+1.
What are the key properties of tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine?
tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine has a molecular weight of 1322.79 g/mol, XLogP of 11.43, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate;4-[4-(4-chloro-2,7-dihydropyrrolo[3,2-d]pyrimidin-2-ylium-6-yl)phenyl]morpholine is sourced from PubChem (CID 158407949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).