tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C57H72N16O8 — CID 158007889

IUPACtert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CCCN5)C4=O)cn3)nc2n1C1CCCOC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CCCN5C(=O)OC(C)(C)C)C4=O)cn3)nc2n1C1CCCOC1
InChIInChI=1S/C31H40N8O5.C26H32N8O3/c1-30(2,3)44-29(42)38-13-7-11-31(38)12-14-37(27(31)41)21-9-10-24(32-18-21)34-28-33-17-20-16-23(26(40)36(4)5)39(25(20)35-28)22-8-6-15-43-19-22;1-32(2)23(35)20-13-17-14-28-25(31-22(17)34(20)19-5-3-12-37-16-19)30-21-7-6-18(15-27-21)33-11-9-26(24(33)36)8-4-10-29-26/h9-10,16-18,22H,6-8,11-15,19H2,1-5H3,(H,32,33,34,35);6-7,13-15,19,29H,3-5,8-12,16H2,1-2H3,(H,27,28,30,31)
InChIKeyFEMZTCANZBSSJR-UHFFFAOYSA-N
MW1109.31 g/mol
LogP6.61
Rot. Bonds10

About tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158007889) has the molecular formula C57H72N16O8 and a molecular weight of 1109.31 g/mol. Its IUPAC name is tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Nametert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID158007889
Molecular FormulaC57H72N16O8
Molecular Weight1109.31 g/mol
Exact Mass1108.57
IUPAC Nametert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CCCN5)C4=O)cn3)nc2n1C1CCCOC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CCCN5C(=O)OC(C)(C)C)C4=O)cn3)nc2n1C1CCCOC1
InChIInChI=1S/C31H40N8O5.C26H32N8O3/c1-30(2,3)44-29(42)38-13-7-11-31(38)12-14-37(27(31)41)21-9-10-24(32-18-21)34-28-33-17-20-16-23(26(40)36(4)5)39(25(20)35-28)22-8-6-15-43-19-22;1-32(2)23(35)20-13-17-14-28-25(31-22(17)34(20)19-5-3-12-37-16-19)30-21-7-6-18(15-27-21)33-11-9-26(24(33)36)8-4-10-29-26/h9-10,16-18,22H,6-8,11-15,19H2,1-5H3,(H,32,33,34,35);6-7,13-15,19,29H,3-5,8-12,16H2,1-2H3,(H,27,28,30,31)
InChIKeyFEMZTCANZBSSJR-UHFFFAOYSA-N
XLogP6.61
TPSA252.53 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.31
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

4-[[5-(4-Morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
CID 68030152
4-[[5-(4-Morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86269222
4-[[5-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279756
4-[[5-[4-(3-Methylpyrrolidin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279758
US9464092, Eee
CID 86279888
2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-N-(3-morpholinopropyl)-4-((S)-1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44432183
(2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-4-((S)-1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(morpholino)methanone
CID 44432184
(2-(3H-imidazo[4,5-c]pyridin-3-yl)-4-((S)-1-methoxypropan-2-ylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(4-methylpiperazin-1-yl)methanone
CID 44432188
7-cyclopentyl-N,N-dimethyl-2-(5-(2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-3-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377719
7-cyclopentyl-N,N-dimethyl-2-[[5-(2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-3-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377721
7-cyclopentyl-N,N-dimethyl-2-[[5-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379127
7-cyclopentyl-N,N-dimethyl-2-[[5-[(5R)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158007889) is tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CCCN5)C4=O)cn3)nc2n1C1CCCOC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CCCN5C(=O)OC(C)(C)C)C4=O)cn3)nc2n1C1CCCOC1.
What is the InChIKey of tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FEMZTCANZBSSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O5.C26H32N8O3/c1-30(2,3)44-29(42)38-13-7-11-31(38)12-14-37(27(31)41)21-9-10-24(32-18-21)34-28-33-17-20-16-23(26(40)36(4)5)39(25(20)35-28)22-8-6-15-43-19-22;1-32(2)23(35)20-13-17-14-28-25(31-22(17)34(20)19-5-3-12-37-16-19)30-21-7-6-18(15-27-21)33-11-9-26(24(33)36)8-4-10-29-26/h9-10,16-18,22H,6-8,11-15,19H2,1-5H3,(H,32,33,34,35);6-7,13-15,19,29H,3-5,8-12,16H2,1-2H3,(H,27,28,30,31).
What are the key properties of tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1109.31 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[[6-(dimethylcarbamoyl)-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate;N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158007889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).