tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C57H70N14O6 — CID 158254726

IUPACtert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCCC(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5)cn3)nc2n1C1CCCC1.CCC(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C31H39N7O4.C26H31N7O2/c1-5-25(39)24-14-19-16-33-29(35-28(19)38(24)20-8-6-7-9-20)34-26-13-12-22(17-32-26)36-18-23-11-10-21(15-27(36)40)37(23)30(41)42-31(2,3)4;1-2-22(34)21-11-16-13-28-26(31-25(16)33(21)19-5-3-4-6-19)30-23-10-9-20(14-27-23)32-15-18-8-7-17(29-18)12-24(32)35/h12-14,16-17,20-21,23H,5-11,15,18H2,1-4H3,(H,32,33,34,35);9-11,13-14,17-19,29H,2-8,12,15H2,1H3,(H,27,28,30,31)/t21-,23+;17-,18+/m00/s1
InChIKeyGHDIXFVUXUCDEK-UGROPDPDSA-N
MW1047.28 g/mol
LogP9.92
Rot. Bonds12

About tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 158254726) has the molecular formula C57H70N14O6 and a molecular weight of 1047.28 g/mol. Its IUPAC name is tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Nametert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID158254726
Molecular FormulaC57H70N14O6
Molecular Weight1047.28 g/mol
Exact Mass1046.56
IUPAC Nametert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCCC(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5)cn3)nc2n1C1CCCC1.CCC(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C31H39N7O4.C26H31N7O2/c1-5-25(39)24-14-19-16-33-29(35-28(19)38(24)20-8-6-7-9-20)34-26-13-12-22(17-32-26)36-18-23-11-10-21(15-27(36)40)37(23)30(41)42-31(2,3)4;1-2-22(34)21-11-16-13-28-26(31-25(16)33(21)19-5-3-4-6-19)30-23-10-9-20(14-27-23)32-15-18-8-7-17(29-18)12-24(32)35/h12-14,16-17,20-21,23H,5-11,15,18H2,1-4H3,(H,32,33,34,35);9-11,13-14,17-19,29H,2-8,12,15H2,1H3,(H,27,28,30,31)/t21-,23+;17-,18+/m00/s1
InChIKeyGHDIXFVUXUCDEK-UGROPDPDSA-N
XLogP9.92
TPSA227.59 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.28
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one with MolForge

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Related Compounds

7-cyclohexyl-N,N-dimethyl-2-[[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67356350
tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159131132
[7-cyclopentyl-2-[[5-[(1R,6S)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl] N-methylcarbamate
CID 118205717
2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 77275838
2-[[5-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 67379556
6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[(6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 145063331
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159772504
1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-3,3,3-trideuteriopropan-1-one
CID 147255708
tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 156789713
7-cyclopentyl-N,N-dimethyl-2-[[5-(2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-3-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379233
7-cyclopentyl-N,N-dimethyl-2-[[5-(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 158254726) is tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is CCC(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5)cn3)nc2n1C1CCCC1.CCC(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CC[C@@H](CC4=O)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.
What is the InChIKey of tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is GHDIXFVUXUCDEK-UGROPDPDSA-N. The full InChI is InChI=1S/C31H39N7O4.C26H31N7O2/c1-5-25(39)24-14-19-16-33-29(35-28(19)38(24)20-8-6-7-9-20)34-26-13-12-22(17-32-26)36-18-23-11-10-21(15-27(36)40)37(23)30(41)42-31(2,3)4;1-2-22(34)21-11-16-13-28-26(31-25(16)33(21)19-5-3-4-6-19)30-23-10-9-20(14-27-23)32-15-18-8-7-17(29-18)12-24(32)35/h12-14,16-17,20-21,23H,5-11,15,18H2,1-4H3,(H,32,33,34,35);9-11,13-14,17-19,29H,2-8,12,15H2,1H3,(H,27,28,30,31)/t21-,23+;17-,18+/m00/s1.
What are the key properties of tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 1047.28 g/mol, XLogP of 9.92, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 158254726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).