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

C45H44ClN9O4 — CID 159258460

IUPAC6-(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
InChIInChI=1S/C22H21N5O2.C20H20N4O.C3H3ClO/c1-2-20(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/h2-5,8-9,15-16H,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
InChIKeyKWEXKBWQXDHNME-UHFFFAOYSA-N
MW810.36 g/mol
LogP6.54
Rot. Bonds8

About 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

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 159258460) has the molecular formula C45H44ClN9O4 and a molecular weight of 810.36 g/mol. Its IUPAC name is 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 Name6-(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 CID159258460
Molecular FormulaC45H44ClN9O4
Molecular Weight810.36 g/mol
Exact Mass809.32
IUPAC Name6-(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
InChIInChI=1S/C22H21N5O2.C20H20N4O.C3H3ClO/c1-2-20(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/h2-5,8-9,15-16H,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
InChIKeyKWEXKBWQXDHNME-UHFFFAOYSA-N
XLogP6.54
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.36
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 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

1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155559005
1-[(3R)-3-[[6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525070
1-[3-[[6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525071
[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 118525072
(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525074
1-[(3R)-3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525075
(E)-1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525076
1-[3-[[6-[3-(2-fluoro-6-methoxyphenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525077
1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 118525079
1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 118525080
1-[(3R)-3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525081
1-[3-[[6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525082

Frequently Asked Questions

What is the IUPAC name of 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 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 159258460) is 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 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 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.
What is the InChIKey of 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 KWEXKBWQXDHNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2.C20H20N4O.C3H3ClO/c1-2-20(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/h2-5,8-9,15-16H,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 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?
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 810.36 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 159258460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).