tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C69H71ClN14O7 — CID 160784832

IUPACtert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC(#Cc1cc2c(N3CCCCC3)ncnc2[nH]1)COc1ccccc1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C24H27N5O3.C22H21N5O2.C20H20N4O.C3H3ClO/c1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19;1-2-20(28)26-10-12-27(13-11-26)22-19-15-17(25-21(19)23-16-24-22)7-6-14-29-18-8-4-3-5-9-18;1-3-9-17(10-4-1)25-13-7-8-16-14-18-19(23-16)21-15-22-20(18)24-11-5-2-6-12-24;1-2-3(4)5/h4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27);2-5,8-9,15-16H,1,10-14H2,(H,23,24,25);1,3-4,9-10,14-15H,2,5-6,11-13H2,(H,21,22,23);2H,1H2
InChIKeySBBKUGYLHLKXTQ-UHFFFAOYSA-N
MW1243.87 g/mol
LogP9.98
Rot. Bonds11

About tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 160784832) has the molecular formula C69H71ClN14O7 and a molecular weight of 1243.87 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
PubChem CID160784832
Molecular FormulaC69H71ClN14O7
Molecular Weight1243.87 g/mol
Exact Mass1242.53
IUPAC Nametert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC(#Cc1cc2c(N3CCCCC3)ncnc2[nH]1)COc1ccccc1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C24H27N5O3.C22H21N5O2.C20H20N4O.C3H3ClO/c1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19;1-2-20(28)26-10-12-27(13-11-26)22-19-15-17(25-21(19)23-16-24-22)7-6-14-29-18-8-4-3-5-9-18;1-3-9-17(10-4-1)25-13-7-8-16-14-18-19(23-16)21-15-22-20(18)24-11-5-2-6-12-24;1-2-3(4)5/h4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27);2-5,8-9,15-16H,1,10-14H2,(H,23,24,25);1,3-4,9-10,14-15H,2,5-6,11-13H2,(H,21,22,23);2H,1H2
InChIKeySBBKUGYLHLKXTQ-UHFFFAOYSA-N
XLogP9.98
TPSA229.04 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.87
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride with MolForge

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Related Compounds

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 118525028
(E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525033
(E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 118525067
(E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 118525068
(E)-4-(dimethylamino)-1-[3-[methyl-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525096
1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525105
1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118525135
(E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525136
(E)-4-(dimethylamino)-1-[(3R)-3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525154
1-[(3R)-3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525180
1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 118525206
tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 118525216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The IUPAC name of tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 160784832) is tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.
What is the SMILES notation for tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The canonical SMILES for tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C(#Cc1cc2c(N3CCCCC3)ncnc2[nH]1)COc1ccccc1.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The InChIKey is SBBKUGYLHLKXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C22H21N5O2.C20H20N4O.C3H3ClO/c1-24(2,3)32-23(30)29-13-11-28(12-14-29)22-20-16-18(27-21(20)25-17-26-22)8-7-15-31-19-9-5-4-6-10-19;1-2-20(28)26-10-12-27(13-11-26)22-19-15-17(25-21(19)23-16-24-22)7-6-14-29-18-8-4-3-5-9-18;1-3-9-17(10-4-1)25-13-7-8-16-14-18-19(23-16)21-15-22-20(18)24-11-5-2-6-12-24;1-2-3(4)5/h4-6,9-10,16-17H,11-15H2,1-3H3,(H,25,26,27);2-5,8-9,15-16H,1,10-14H2,(H,23,24,25);1,3-4,9-10,14-15H,2,5-6,11-13H2,(H,21,22,23);2H,1H2.
What are the key properties of tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 1243.87 g/mol, XLogP of 9.98, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 160784832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).