2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide

C33H43N9O4 — CID 176803996

IUPAC2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nc(N(C)C)cnc2n1CC(=O)NC1CC2(CC(C)C2)C1
InChIInChI=1S/C33H43N9O4/c1-6-21-28(40-9-10-41(23-8-7-22(23)40)32(46)27-29(44)19(3)35-17-36-27)30(45)26-31(34-15-24(38-26)39(4)5)42(21)16-25(43)37-20-13-33(14-20)11-18(2)12-33/h15,17-18,20,22-23,44H,6-14,16H2,1-5H3,(H,37,43)/t18?,20?,22-,23-,33?/m0/s1
InChIKeyZKXPBSRHWQKKNH-XRQPOYMJSA-N
MW629.77 g/mol
LogP2.41
Rot. Bonds7

About 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide

2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide (PubChem CID 176803996) has the molecular formula C33H43N9O4 and a molecular weight of 629.77 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide
PubChem CID176803996
Molecular FormulaC33H43N9O4
Molecular Weight629.77 g/mol
Exact Mass629.34
IUPAC Name2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nc(N(C)C)cnc2n1CC(=O)NC1CC2(CC(C)C2)C1
InChIInChI=1S/C33H43N9O4/c1-6-21-28(40-9-10-41(23-8-7-22(23)40)32(46)27-29(44)19(3)35-17-36-27)30(45)26-31(34-15-24(38-26)39(4)5)42(21)16-25(43)37-20-13-33(14-20)11-18(2)12-33/h15,17-18,20,22-23,44H,6-14,16H2,1-5H3,(H,37,43)/t18?,20?,22-,23-,33?/m0/s1
InChIKeyZKXPBSRHWQKKNH-XRQPOYMJSA-N
XLogP2.41
TPSA149.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide with MolForge

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-2-ethyl-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629781
N-[2,6-difluoro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680345
N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629408
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(3R)-3-(difluoromethyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680366
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629938
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane
CID 172629731
2-[2-(1-cyclopropylpyrazol-3-yl)-5-ethyl-6-[(6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[2.2.0]hexanyl)acetamide
CID 177160111
2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 172629752
2-[(15S,19S)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 172629945
2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 175680385
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680378
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-[2-(difluoromethoxy)-4-pyridinyl]-5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176804005

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide?
The IUPAC name of 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide (CID 176803996) is 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide.
What is the SMILES notation for 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide?
The canonical SMILES for 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nc(N(C)C)cnc2n1CC(=O)NC1CC2(CC(C)C2)C1.
What is the InChIKey of 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide?
The InChIKey is ZKXPBSRHWQKKNH-XRQPOYMJSA-N. The full InChI is InChI=1S/C33H43N9O4/c1-6-21-28(40-9-10-41(23-8-7-22(23)40)32(46)27-29(44)19(3)35-17-36-27)30(45)26-31(34-15-24(38-26)39(4)5)42(21)16-25(43)37-20-13-33(14-20)11-18(2)12-33/h15,17-18,20,22-23,44H,6-14,16H2,1-5H3,(H,37,43)/t18?,20?,22-,23-,33?/m0/s1.
What are the key properties of 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide?
2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide has a molecular weight of 629.77 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-(6-methylspiro[3.3]heptan-2-yl)acetamide is sourced from PubChem (CID 176803996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).