tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one

C45H50N14O4 — CID 167562119

IUPACtert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one
SMILESCc1cn2nc(-c3nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4c(=O)[nH]3)cc2c(C)n1.Cc1cn2nc(-c3nc4ccc(N5CCNCC5)cc4c(=O)[nH]3)cc2c(C)n1
InChIInChI=1S/C25H29N7O3.C20H21N7O/c1-15-14-32-21(16(2)26-15)13-20(29-32)22-27-19-7-6-17(12-18(19)23(33)28-22)30-8-10-31(11-9-30)24(34)35-25(3,4)5;1-12-11-27-18(13(2)22-12)10-17(25-27)19-23-16-4-3-14(9-15(16)20(28)24-19)26-7-5-21-6-8-26/h6-7,12-14H,8-11H2,1-5H3,(H,27,28,33);3-4,9-11,21H,5-8H2,1-2H3,(H,23,24,28)
InChIKeyDUJUTURGOIKKHB-UHFFFAOYSA-N
MW850.99 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one

tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one (PubChem CID 167562119) has the molecular formula C45H50N14O4 and a molecular weight of 850.99 g/mol. Its IUPAC name is tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Nametert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one
PubChem CID167562119
Molecular FormulaC45H50N14O4
Molecular Weight850.99 g/mol
Exact Mass850.41
IUPAC Nametert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one
SMILESCc1cn2nc(-c3nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4c(=O)[nH]3)cc2c(C)n1.Cc1cn2nc(-c3nc4ccc(N5CCNCC5)cc4c(=O)[nH]3)cc2c(C)n1
InChIInChI=1S/C25H29N7O3.C20H21N7O/c1-15-14-32-21(16(2)26-15)13-20(29-32)22-27-19-7-6-17(12-18(19)23(33)28-22)30-8-10-31(11-9-30)24(34)35-25(3,4)5;1-12-11-27-18(13(2)22-12)10-17(25-27)19-23-16-4-3-14(9-15(16)20(28)24-19)26-7-5-21-6-8-26/h6-7,12-14H,8-11H2,1-5H3,(H,27,28,33);3-4,9-11,21H,5-8H2,1-2H3,(H,23,24,28)
InChIKeyDUJUTURGOIKKHB-UHFFFAOYSA-N
XLogP4.97
TPSA199.93 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.99
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 171795691
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-[8-[(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate
CID 166522143
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate
CID 143915806
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(4-oxo-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 146308956
tert-butyl 4-[5-chloro-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
CID 168978654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one?
The IUPAC name of tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one (CID 167562119) is tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one?
The canonical SMILES for tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one is Cc1cn2nc(-c3nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4c(=O)[nH]3)cc2c(C)n1.Cc1cn2nc(-c3nc4ccc(N5CCNCC5)cc4c(=O)[nH]3)cc2c(C)n1.
What is the InChIKey of tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one?
The InChIKey is DUJUTURGOIKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.C20H21N7O/c1-15-14-32-21(16(2)26-15)13-20(29-32)22-27-19-7-6-17(12-18(19)23(33)28-22)30-8-10-31(11-9-30)24(34)35-25(3,4)5;1-12-11-27-18(13(2)22-12)10-17(25-27)19-23-16-4-3-14(9-15(16)20(28)24-19)26-7-5-21-6-8-26/h6-7,12-14H,8-11H2,1-5H3,(H,27,28,33);3-4,9-11,21H,5-8H2,1-2H3,(H,23,24,28).
What are the key properties of tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one?
tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one has a molecular weight of 850.99 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxo-3H-quinazolin-6-yl]piperazine-1-carboxylate;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-piperazin-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 167562119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).