bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)

C68H84N20O2 — CID 161392552

IUPACbis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)
SMILESCC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.C[C@@H]1CCN(C(=O)CC#N)CC1[C@@H](C)c1ncnc2[nH]ccc12.C[C@@H]1CCN(C(=O)CC#N)CC1[C@@H](C)c1ncnc2[nH]ccc12
InChIInChI=1S/2C17H21N5O.2C17H21N5/c2*1-11-5-8-22(15(23)3-6-18)9-14(11)12(2)16-13-4-7-19-17(13)21-10-20-16;2*1-2-15(12-5-3-4-6-12)22-10-13(9-21-22)16-14-7-8-18-17(14)20-11-19-16/h2*4,7,10-12,14H,3,5,8-9H2,1-2H3,(H,19,20,21);2*7-12,15H,2-6H2,1H3,(H,18,19,20)/t2*11-,12-,14?;2*15-/m1111/s1
InChIKeyVTEFQMUYGGHLBE-CIZSGKTQSA-N
MW1213.56 g/mol
LogP12.84
Rot. Bonds14

About bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)

bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile) (PubChem CID 161392552) has the molecular formula C68H84N20O2 and a molecular weight of 1213.56 g/mol. Its IUPAC name is bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile).

Molecular Properties

Compound Namebis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)
PubChem CID161392552
Molecular FormulaC68H84N20O2
Molecular Weight1213.56 g/mol
Exact Mass1212.71
IUPAC Namebis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)
SMILESCC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.C[C@@H]1CCN(C(=O)CC#N)CC1[C@@H](C)c1ncnc2[nH]ccc12.C[C@@H]1CCN(C(=O)CC#N)CC1[C@@H](C)c1ncnc2[nH]ccc12
InChIInChI=1S/2C17H21N5O.2C17H21N5/c2*1-11-5-8-22(15(23)3-6-18)9-14(11)12(2)16-13-4-7-19-17(13)21-10-20-16;2*1-2-15(12-5-3-4-6-12)22-10-13(9-21-22)16-14-7-8-18-17(14)20-11-19-16/h2*4,7,10-12,14H,3,5,8-9H2,1-2H3,(H,19,20,21);2*7-12,15H,2-6H2,1H3,(H,18,19,20)/t2*11-,12-,14?;2*15-/m1111/s1
InChIKeyVTEFQMUYGGHLBE-CIZSGKTQSA-N
XLogP12.84
TPSA290.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.56
LogP ≤ 512.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile) with MolForge

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Related Compounds

[(1S,5R)-3-[10-[6-(1H-imidazol-2-yl)-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259916
[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
8-[5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 156409243
US9999619, Example 105
CID 53380653
3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide
CID 57335985
N-[3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propyl]acetamide
CID 57336130
US9999619, Example 109
CID 67390251
US9999619, Example 146
CID 67390896
US9999619, Example 107
CID 67392538
1-(4-(1-isopropyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 78318676
1-[4-[1-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-5-yl]piperidin-1-yl]ethanone
CID 78318731
(3S)-N-methyl-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
CID 138491017

Frequently Asked Questions

What is the IUPAC name of bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)?
The IUPAC name of bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile) (CID 161392552) is bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile).
What is the SMILES notation for bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)?
The canonical SMILES for bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile) is CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.C[C@@H]1CCN(C(=O)CC#N)CC1[C@@H](C)c1ncnc2[nH]ccc12.C[C@@H]1CCN(C(=O)CC#N)CC1[C@@H](C)c1ncnc2[nH]ccc12.
What is the InChIKey of bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)?
The InChIKey is VTEFQMUYGGHLBE-CIZSGKTQSA-N. The full InChI is InChI=1S/2C17H21N5O.2C17H21N5/c2*1-11-5-8-22(15(23)3-6-18)9-14(11)12(2)16-13-4-7-19-17(13)21-10-20-16;2*1-2-15(12-5-3-4-6-12)22-10-13(9-21-22)16-14-7-8-18-17(14)20-11-19-16/h2*4,7,10-12,14H,3,5,8-9H2,1-2H3,(H,19,20,21);2*7-12,15H,2-6H2,1H3,(H,18,19,20)/t2*11-,12-,14?;2*15-/m1111/s1.
What are the key properties of bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile)?
bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile) has a molecular weight of 1213.56 g/mol, XLogP of 12.84, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[1-[(1R)-1-cyclopentylpropyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine);bis(3-[(4R)-4-methyl-3-[(1R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethyl]piperidin-1-yl]-3-oxopropanenitrile) is sourced from PubChem (CID 161392552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).